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

C19H21ClN8 — CID 18995045

IUPAC5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(Cl)n(Cc2ccc(-n3c(C)ccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C19H21ClN8/c1-3-4-5-17-21-19(20)27(24-17)12-14-7-9-15(10-8-14)28-13(2)6-11-16(28)18-22-25-26-23-18/h6-11H,3-5,12H2,1-2H3,(H,22,23,25,26)
InChIKeyXUUFVRCJMYWREA-UHFFFAOYSA-N
MW396.89 g/mol
LogP3.60
Rot. Bonds7

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

5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole (PubChem CID 18995045) has the molecular formula C19H21ClN8 and a molecular weight of 396.89 g/mol. Its IUPAC name is 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
PubChem CID18995045
Molecular FormulaC19H21ClN8
Molecular Weight396.89 g/mol
Exact Mass396.16
IUPAC Name5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(Cl)n(Cc2ccc(-n3c(C)ccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C19H21ClN8/c1-3-4-5-17-21-19(20)27(24-17)12-14-7-9-15(10-8-14)28-13(2)6-11-16(28)18-22-25-26-23-18/h6-11H,3-5,12H2,1-2H3,(H,22,23,25,26)
InChIKeyXUUFVRCJMYWREA-UHFFFAOYSA-N
XLogP3.60
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
CID 18994678
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
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-[(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-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
CID 18995178
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
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
7-methyl-3-[[4-[2-methyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-propylimidazo[4,5-b]pyridine;hydrochloride
CID 19759288

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole (CID 18995045) is 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole is CCCCc1nc(Cl)n(Cc2ccc(-n3c(C)ccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole?
The InChIKey is XUUFVRCJMYWREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN8/c1-3-4-5-17-21-19(20)27(24-17)12-14-7-9-15(10-8-14)28-13(2)6-11-16(28)18-22-25-26-23-18/h6-11H,3-5,12H2,1-2H3,(H,22,23,25,26).
What are the key properties of 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole has a molecular weight of 396.89 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18995045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).