2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide

C17H18ClN5O2 — CID 78863382

IUPAC2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N(C)Cc1c(C)noc1C
InChIInChI=1S/C17H18ClN5O2/c1-10-15(12(3)25-21-10)9-22(4)17(24)16-11(2)19-23(20-16)14-7-5-6-13(18)8-14/h5-8H,9H2,1-4H3
InChIKeyLUOPZKQPBINUNC-UHFFFAOYSA-N
MW359.82 g/mol
LogP3.11
Rot. Bonds4

About 2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide

2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide (PubChem CID 78863382) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide
PubChem CID78863382
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N(C)Cc1c(C)noc1C
InChIInChI=1S/C17H18ClN5O2/c1-10-15(12(3)25-21-10)9-22(4)17(24)16-11(2)19-23(20-16)14-7-5-6-13(18)8-14/h5-8H,9H2,1-4H3
InChIKeyLUOPZKQPBINUNC-UHFFFAOYSA-N
XLogP3.11
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide (CID 78863382) is 2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)N(C)Cc1c(C)noc1C.
What is the InChIKey of 2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide?
The InChIKey is LUOPZKQPBINUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-10-15(12(3)25-21-10)9-22(4)17(24)16-11(2)19-23(20-16)14-7-5-6-13(18)8-14/h5-8H,9H2,1-4H3.
What are the key properties of 2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide?
2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide has a molecular weight of 359.82 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide is sourced from PubChem (CID 78863382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).