5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole

C22H27ClN8 — CID 18994879

IUPAC5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(Cl)n(Cc2ccc(-n3c(-c4nn[nH]n4)ccc3C(C)(C)C)cc2)n1
InChIInChI=1S/C22H27ClN8/c1-5-6-7-19-24-21(23)30(27-19)14-15-8-10-16(11-9-15)31-17(20-25-28-29-26-20)12-13-18(31)22(2,3)4/h8-13H,5-7,14H2,1-4H3,(H,25,26,28,29)
InChIKeyFTFBFGUQDGMBSY-UHFFFAOYSA-N
MW438.97 g/mol
LogP4.59
Rot. Bonds7

About 5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole

5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (PubChem CID 18994879) has the molecular formula C22H27ClN8 and a molecular weight of 438.97 g/mol. Its IUPAC name is 5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
PubChem CID18994879
Molecular FormulaC22H27ClN8
Molecular Weight438.97 g/mol
Exact Mass438.20
IUPAC Name5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(Cl)n(Cc2ccc(-n3c(-c4nn[nH]n4)ccc3C(C)(C)C)cc2)n1
InChIInChI=1S/C22H27ClN8/c1-5-6-7-19-24-21(23)30(27-19)14-15-8-10-16(11-9-15)31-17(20-25-28-29-26-20)12-13-18(31)22(2,3)4/h8-13H,5-7,14H2,1-4H3,(H,25,26,28,29)
InChIKeyFTFBFGUQDGMBSY-UHFFFAOYSA-N
XLogP4.59
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.97
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
CID 18995045
5-[5-bromo-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18995157
1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile
CID 18994957
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
CID 18994678
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-propan-2-ylpyrrol-2-yl]-2H-tetrazole
CID 18995051
5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole
CID 18995099
5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18994844
5-[1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18426065
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994797
5-[1-[4-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole
CID 18995170
5-[3-tert-butyl-1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18994852
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
CID 18995178

Frequently Asked Questions

What is the IUPAC name of 5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (CID 18994879) is 5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is CCCCc1nc(Cl)n(Cc2ccc(-n3c(-c4nn[nH]n4)ccc3C(C)(C)C)cc2)n1.
What is the InChIKey of 5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The InChIKey is FTFBFGUQDGMBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8/c1-5-6-7-19-24-21(23)30(27-19)14-15-8-10-16(11-9-15)31-17(20-25-28-29-26-20)12-13-18(31)22(2,3)4/h8-13H,5-7,14H2,1-4H3,(H,25,26,28,29).
What are the key properties of 5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole has a molecular weight of 438.97 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-tert-butyl-1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18994879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).