1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile

C19H18ClN9 — CID 18994957

IUPAC1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile
SMILESCCCCc1nc(Cl)n(Cc2ccc(-n3c(C#N)ccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C19H18ClN9/c1-2-3-4-17-22-19(20)28(25-17)12-13-5-7-14(8-6-13)29-15(11-21)9-10-16(29)18-23-26-27-24-18/h5-10H,2-4,12H2,1H3,(H,23,24,26,27)
InChIKeyCHDPJVSNBUWALT-UHFFFAOYSA-N
MW407.87 g/mol
LogP3.16
Rot. Bonds7

About 1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile

1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile (PubChem CID 18994957) has the molecular formula C19H18ClN9 and a molecular weight of 407.87 g/mol. Its IUPAC name is 1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile
PubChem CID18994957
Molecular FormulaC19H18ClN9
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Name1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile
SMILESCCCCc1nc(Cl)n(Cc2ccc(-n3c(C#N)ccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C19H18ClN9/c1-2-3-4-17-22-19(20)28(25-17)12-13-5-7-14(8-6-13)29-15(11-21)9-10-16(29)18-23-26-27-24-18/h5-10H,2-4,12H2,1H3,(H,23,24,26,27)
InChIKeyCHDPJVSNBUWALT-UHFFFAOYSA-N
XLogP3.16
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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
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-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
CID 18994678
5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole
CID 18995099
1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile
CID 10317583
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-[[3,5-bis(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-pentylpyrrol-2-yl]-2H-tetrazole
CID 18995170
5-[5-chloro-1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18425994
1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile
CID 18995176
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 1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile (CID 18994957) is 1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile is CCCCc1nc(Cl)n(Cc2ccc(-n3c(C#N)ccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile?
The InChIKey is CHDPJVSNBUWALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN9/c1-2-3-4-17-22-19(20)28(25-17)12-13-5-7-14(8-6-13)29-15(11-21)9-10-16(29)18-23-26-27-24-18/h5-10H,2-4,12H2,1H3,(H,23,24,26,27).
What are the key properties of 1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile?
1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile has a molecular weight of 407.87 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 18994957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).