N-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide

C14H18ClN5O — CID 142966340

IUPACN-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide
SMILESCC(NC(=O)c1nnc(N(C)C)n1C)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN5O/c1-9(10-6-5-7-11(15)8-10)16-13(21)12-17-18-14(19(2)3)20(12)4/h5-9H,1-4H3,(H,16,21)
InChIKeyQBFWGOMVJWDBPW-UHFFFAOYSA-N
MW307.79 g/mol
LogP2.03
Rot. Bonds4

About N-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide

N-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 142966340) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide
PubChem CID142966340
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide
SMILESCC(NC(=O)c1nnc(N(C)C)n1C)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN5O/c1-9(10-6-5-7-11(15)8-10)16-13(21)12-17-18-14(19(2)3)20(12)4/h5-9H,1-4H3,(H,16,21)
InChIKeyQBFWGOMVJWDBPW-UHFFFAOYSA-N
XLogP2.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide (CID 142966340) is N-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide is CC(NC(=O)c1nnc(N(C)C)n1C)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is QBFWGOMVJWDBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-9(10-6-5-7-11(15)8-10)16-13(21)12-17-18-14(19(2)3)20(12)4/h5-9H,1-4H3,(H,16,21).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide?
N-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 307.79 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-5-(dimethylamino)-4-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 142966340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).