N-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide

C17H13ClN8O — CID 136520682

IUPACN-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide
SMILESCc1nc(-c2ccc(NC(=O)c3cccc(-n4cnnn4)c3)cc2Cl)n[nH]1
InChIInChI=1S/C17H13ClN8O/c1-10-20-16(23-22-10)14-6-5-12(8-15(14)18)21-17(27)11-3-2-4-13(7-11)26-9-19-24-25-26/h2-9H,1H3,(H,21,27)(H,20,22,23)
InChIKeyMDMSVNMHCRRSSD-UHFFFAOYSA-N
MW380.80 g/mol
LogP2.66
Rot. Bonds4

About N-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide

N-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide (PubChem CID 136520682) has the molecular formula C17H13ClN8O and a molecular weight of 380.80 g/mol. Its IUPAC name is N-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide
PubChem CID136520682
Molecular FormulaC17H13ClN8O
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC NameN-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide
SMILESCc1nc(-c2ccc(NC(=O)c3cccc(-n4cnnn4)c3)cc2Cl)n[nH]1
InChIInChI=1S/C17H13ClN8O/c1-10-20-16(23-22-10)14-6-5-12(8-15(14)18)21-17(27)11-3-2-4-13(7-11)26-9-19-24-25-26/h2-9H,1H3,(H,21,27)(H,20,22,23)
InChIKeyMDMSVNMHCRRSSD-UHFFFAOYSA-N
XLogP2.66
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromo-3-methylphenyl)-3-(tetrazol-1-yl)benzamide
CID 26363553
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(tetrazol-1-yl)benzamide
CID 136578425
methyl 2-chloro-5-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 34160272
N-(3-acetylphenyl)-3-(tetrazol-1-yl)benzamide
CID 862153
methyl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 862155
N-(3-pyrazol-1-ylphenyl)-3-(tetrazol-1-yl)benzamide
CID 55700294
N-(2-methylphenyl)-3-(tetrazol-1-yl)benzamide
CID 862130
N-[4-(diethylamino)phenyl]-3-(tetrazol-1-yl)benzamide
CID 22110521
N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-(tetrazol-1-yl)benzamide
CID 55982018
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(tetrazol-1-yl)benzamide
CID 18081318
N-(2,5-dichlorophenyl)-3-(tetrazol-1-yl)benzamide
CID 16648846
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(tetrazol-1-yl)benzamide
CID 55930735

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide (CID 136520682) is N-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide is Cc1nc(-c2ccc(NC(=O)c3cccc(-n4cnnn4)c3)cc2Cl)n[nH]1.
What is the InChIKey of N-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide?
The InChIKey is MDMSVNMHCRRSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN8O/c1-10-20-16(23-22-10)14-6-5-12(8-15(14)18)21-17(27)11-3-2-4-13(7-11)26-9-19-24-25-26/h2-9H,1H3,(H,21,27)(H,20,22,23).
What are the key properties of N-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide?
N-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide has a molecular weight of 380.80 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 136520682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).