3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one

C13H17ClN4O — CID 102655050

IUPAC3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)[C@H](N)c1n[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4O/c1-13(2,3)10(15)11-16-17-12(19)18(11)9-6-4-8(14)5-7-9/h4-7,10H,15H2,1-3H3,(H,17,19)/t10-/m1/s1
InChIKeyWWAYVVNBWHAAJO-SNVBAGLBSA-N
MW280.76 g/mol
LogP2.26
Rot. Bonds2

About 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one

3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655050) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID102655050
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)[C@H](N)c1n[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4O/c1-13(2,3)10(15)11-16-17-12(19)18(11)9-6-4-8(14)5-7-9/h4-7,10H,15H2,1-3H3,(H,17,19)/t10-/m1/s1
InChIKeyWWAYVVNBWHAAJO-SNVBAGLBSA-N
XLogP2.26
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one (CID 102655050) is 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one is CC(C)(C)[C@H](N)c1n[nH]c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is WWAYVVNBWHAAJO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-13(2,3)10(15)11-16-17-12(19)18(11)9-6-4-8(14)5-7-9/h4-7,10H,15H2,1-3H3,(H,17,19)/t10-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one?
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 280.76 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).