N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C18H16ClN5O4 — CID 33163839

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN5O4/c1-22(9-13-7-14(19)4-6-17(13)28-2)18(25)12-3-5-15(16(8-12)24(26)27)23-11-20-10-21-23/h3-8,10-11H,9H2,1-2H3
InChIKeyRXYPVHSDHWQGHF-UHFFFAOYSA-N
MW401.81 g/mol
LogP3.11
Rot. Bonds6

About N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 33163839) has the molecular formula C18H16ClN5O4 and a molecular weight of 401.81 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID33163839
Molecular FormulaC18H16ClN5O4
Molecular Weight401.81 g/mol
Exact Mass401.09
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN5O4/c1-22(9-13-7-14(19)4-6-17(13)28-2)18(25)12-3-5-15(16(8-12)24(26)27)23-11-20-10-21-23/h3-8,10-11H,9H2,1-2H3
InChIKeyRXYPVHSDHWQGHF-UHFFFAOYSA-N
XLogP3.11
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromophenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 43016133
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31801115
4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 41283301
N-[(4-tert-butylphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46636472
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
N-(1-aminopropan-2-yl)-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119581397
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 9182620
N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 112804828
N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 40939124
N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
CID 51192381
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55606306
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25163444

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 33163839) is N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is COc1ccc(Cl)cc1CN(C)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is RXYPVHSDHWQGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O4/c1-22(9-13-7-14(19)4-6-17(13)28-2)18(25)12-3-5-15(16(8-12)24(26)27)23-11-20-10-21-23/h3-8,10-11H,9H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 401.81 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 33163839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).