bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine

C61H64Cl2F3N23O9 — CID 159975264

IUPACbis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine
SMILESCC(C)CCc1cn(-c2ccc(CC(=O)Cc3ccccc3C(F)(F)F)cn2)nn1.CC(C)CCc1cn(-c2ccc(N)cn2)nn1.CC(C)CCc1cn(-c2ccc([N+](=O)[O-])cn2)nn1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc2nnnn2c1
InChIInChI=1S/C22H23F3N4O.C12H15N5O2.C12H17N5.2C5H3ClN2O2.C5H3N5O2/c1-15(2)7-9-18-14-29(28-27-18)21-10-8-16(13-26-21)11-19(30)12-17-5-3-4-6-20(17)22(23,24)25;1-9(2)3-4-10-8-16(15-14-10)12-6-5-11(7-13-12)17(18)19;1-9(2)3-5-11-8-17(16-15-11)12-6-4-10(13)7-14-12;2*6-5-2-1-4(3-7-5)8(9)10;11-10(12)4-1-2-5-6-7-8-9(5)3-4/h3-6,8,10,13-15H,7,9,11-12H2,1-2H3;5-9H,3-4H2,1-2H3;4,6-9H,3,5,13H2,1-2H3;2*1-3H;1-3H
InChIKeyOFBNBDKCZWOAIK-UHFFFAOYSA-N
MW1391.23 g/mol
LogP11.94
Rot. Bonds20

About bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine

bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine (PubChem CID 159975264) has the molecular formula C61H64Cl2F3N23O9 and a molecular weight of 1391.23 g/mol. Its IUPAC name is bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine.

Molecular Properties

Compound Namebis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine
PubChem CID159975264
Molecular FormulaC61H64Cl2F3N23O9
Molecular Weight1391.23 g/mol
Exact Mass1389.46
IUPAC Namebis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine
SMILESCC(C)CCc1cn(-c2ccc(CC(=O)Cc3ccccc3C(F)(F)F)cn2)nn1.CC(C)CCc1cn(-c2ccc(N)cn2)nn1.CC(C)CCc1cn(-c2ccc([N+](=O)[O-])cn2)nn1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc2nnnn2c1
InChIInChI=1S/C22H23F3N4O.C12H15N5O2.C12H17N5.2C5H3ClN2O2.C5H3N5O2/c1-15(2)7-9-18-14-29(28-27-18)21-10-8-16(13-26-21)11-19(30)12-17-5-3-4-6-20(17)22(23,24)25;1-9(2)3-4-10-8-16(15-14-10)12-6-5-11(7-13-12)17(18)19;1-9(2)3-5-11-8-17(16-15-11)12-6-4-10(13)7-14-12;2*6-5-2-1-4(3-7-5)8(9)10;11-10(12)4-1-2-5-6-7-8-9(5)3-4/h3-6,8,10,13-15H,7,9,11-12H2,1-2H3;5-9H,3-4H2,1-2H3;4,6-9H,3,5,13H2,1-2H3;2*1-3H;1-3H
InChIKeyOFBNBDKCZWOAIK-UHFFFAOYSA-N
XLogP11.94
TPSA415.31 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.23
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine?
The IUPAC name of bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine (CID 159975264) is bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine.
What is the SMILES notation for bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine?
The canonical SMILES for bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine is CC(C)CCc1cn(-c2ccc(CC(=O)Cc3ccccc3C(F)(F)F)cn2)nn1.CC(C)CCc1cn(-c2ccc(N)cn2)nn1.CC(C)CCc1cn(-c2ccc([N+](=O)[O-])cn2)nn1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc2nnnn2c1.
What is the InChIKey of bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine?
The InChIKey is OFBNBDKCZWOAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O.C12H15N5O2.C12H17N5.2C5H3ClN2O2.C5H3N5O2/c1-15(2)7-9-18-14-29(28-27-18)21-10-8-16(13-26-21)11-19(30)12-17-5-3-4-6-20(17)22(23,24)25;1-9(2)3-4-10-8-16(15-14-10)12-6-5-11(7-13-12)17(18)19;1-9(2)3-5-11-8-17(16-15-11)12-6-4-10(13)7-14-12;2*6-5-2-1-4(3-7-5)8(9)10;11-10(12)4-1-2-5-6-7-8-9(5)3-4/h3-6,8,10,13-15H,7,9,11-12H2,1-2H3;5-9H,3-4H2,1-2H3;4,6-9H,3,5,13H2,1-2H3;2*1-3H;1-3H.
What are the key properties of bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine?
bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine has a molecular weight of 1391.23 g/mol, XLogP of 11.94, 20 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloro-5-nitropyridine);2-[4-(3-methylbutyl)triazol-1-yl]-5-nitropyridine;6-[4-(3-methylbutyl)triazol-1-yl]pyridin-3-amine;1-[6-[4-(3-methylbutyl)triazol-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;6-nitrotetrazolo[1,5-a]pyridine is sourced from PubChem (CID 159975264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).