5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole

C22H26Cl2N8 — CID 10050519

IUPAC5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3c(Cl)cc(Cl)c3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H26Cl2N8/c1-3-5-7-19-25-20(8-6-4-2)31(28-19)14-15-9-11-16(12-10-15)32-18(24)13-17(23)21(32)22-26-29-30-27-22/h9-13H,3-8,14H2,1-2H3,(H,26,27,29,30)
InChIKeyKFQVCVVDOXBMIY-UHFFFAOYSA-N
MW473.41 g/mol
LogP5.29
Rot. Bonds10

About 5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole

5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (PubChem CID 10050519) has the molecular formula C22H26Cl2N8 and a molecular weight of 473.41 g/mol. Its IUPAC name is 5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
PubChem CID10050519
Molecular FormulaC22H26Cl2N8
Molecular Weight473.41 g/mol
Exact Mass472.17
IUPAC Name5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3c(Cl)cc(Cl)c3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H26Cl2N8/c1-3-5-7-19-25-20(8-6-4-2)31(28-19)14-15-9-11-16(12-10-15)32-18(24)13-17(23)21(32)22-26-29-30-27-22/h9-13H,3-8,14H2,1-2H3,(H,26,27,29,30)
InChIKeyKFQVCVVDOXBMIY-UHFFFAOYSA-N
XLogP5.29
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole
CID 10320063
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 10408951
5-[1-[4-[(3,5-Dibutyl-1H-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrrol-2-yl]-1H-tetrazole
CID 10457516
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole
CID 10363869
5-[3-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]phenyl]-2H-tetrazole
CID 19815355
5-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]phenyl]-2H-tetrazole
CID 19815438
5-[5-bromo-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18994739
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole
CID 18995053
3-[[4-[3-chloro-2-methyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine
CID 19759294
3-[4-[4-chloro-2-(1H-tetrazol-5-yl)-1-pyrrolyl]benzyl]-7-methyl-2-propyl-3H-imidazo[4,5-b]pyridine
CID 19759363
2-butyl-3-[[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridine
CID 19759420
2-butyl-3-[4-[3,4-dichloro-2-(1H-tetrazol-5-yl)-1-pyrrolyl]benzyl]-7-methyl-3H-imidazo[4,5-b]pyridine
CID 19759584

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (CID 10050519) is 5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is CCCCc1nc(CCCC)n(Cc2ccc(-n3c(Cl)cc(Cl)c3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The InChIKey is KFQVCVVDOXBMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N8/c1-3-5-7-19-25-20(8-6-4-2)31(28-19)14-15-9-11-16(12-10-15)32-18(24)13-17(23)21(32)22-26-29-30-27-22/h9-13H,3-8,14H2,1-2H3,(H,26,27,29,30).
What are the key properties of 5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole has a molecular weight of 473.41 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dichloro-1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 10050519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).