3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide

C12H14ClN5O — CID 110490640

IUPAC3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide
SMILESCC(C)(NC(=O)n1cnc(N)n1)c1ccccc1Cl
InChIInChI=1S/C12H14ClN5O/c1-12(2,8-5-3-4-6-9(8)13)16-11(19)18-7-15-10(14)17-18/h3-7H,1-2H3,(H2,14,17)(H,16,19)
InChIKeyLGTIRWRVVQDZHW-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.01
Rot. Bonds2

About 3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide

3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide (PubChem CID 110490640) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide
PubChem CID110490640
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide
SMILESCC(C)(NC(=O)n1cnc(N)n1)c1ccccc1Cl
InChIInChI=1S/C12H14ClN5O/c1-12(2,8-5-3-4-6-9(8)13)16-11(19)18-7-15-10(14)17-18/h3-7H,1-2H3,(H2,14,17)(H,16,19)
InChIKeyLGTIRWRVVQDZHW-UHFFFAOYSA-N
XLogP2.01
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide (CID 110490640) is 3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide is CC(C)(NC(=O)n1cnc(N)n1)c1ccccc1Cl.
What is the InChIKey of 3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide?
The InChIKey is LGTIRWRVVQDZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-12(2,8-5-3-4-6-9(8)13)16-11(19)18-7-15-10(14)17-18/h3-7H,1-2H3,(H2,14,17)(H,16,19).
What are the key properties of 3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide?
3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide has a molecular weight of 279.73 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2-chlorophenyl)propan-2-yl]-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 110490640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).