N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide

C19H18ClN5O4 — CID 32762554

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H18ClN5O4/c1-12-18(21-22-24(12)15-5-4-6-16(10-15)25(27)28)19(26)23(2)11-13-9-14(20)7-8-17(13)29-3/h4-10H,11H2,1-3H3
InChIKeyHHEVJIGEPPUTEF-UHFFFAOYSA-N
MW415.84 g/mol
LogP3.42
Rot. Bonds6

About N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 32762554) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID32762554
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H18ClN5O4/c1-12-18(21-22-24(12)15-5-4-6-16(10-15)25(27)28)19(26)23(2)11-13-9-14(20)7-8-17(13)29-3/h4-10H,11H2,1-3H3
InChIKeyHHEVJIGEPPUTEF-UHFFFAOYSA-N
XLogP3.42
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 53.42
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,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55523547
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
N-[(2-methoxyphenyl)methyl]-N,5-dimethyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55874297
1-(3-chlorophenyl)-N-(2-hydroxyethyl)-N,5-dimethyltriazole-4-carboxamide
CID 110900004
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
CID 33163705
N-[(2-chlorophenyl)methyl]-N,5-dimethyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55854326
1-(3-chlorophenyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide
CID 55872076
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 55417784
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55513049
N-[(5-chloro-2-methoxyphenyl)methyl]-N,3-dimethylimidazo[1,2-a]pyridine-2-carboxamide
CID 154567902
4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253698

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 32762554) is N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide is COc1ccc(Cl)cc1CN(C)C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is HHEVJIGEPPUTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c1-12-18(21-22-24(12)15-5-4-6-16(10-15)25(27)28)19(26)23(2)11-13-9-14(20)7-8-17(13)29-3/h4-10H,11H2,1-3H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 415.84 g/mol, XLogP of 3.42, 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,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 32762554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).