2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol

C15H13ClN4O — CID 136902662

IUPAC2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESN[C@@H](c1ccc(Cl)cc1)c1nc(-c2ccccc2O)n[nH]1
InChIInChI=1S/C15H13ClN4O/c16-10-7-5-9(6-8-10)13(17)15-18-14(19-20-15)11-3-1-2-4-12(11)21/h1-8,13,21H,17H2,(H,18,19,20)/t13-/m0/s1
InChIKeyHPBHTDXWRSSZNK-ZDUSSCGKSA-N
MW300.75 g/mol
LogP2.88
Rot. Bonds3

About 2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol

2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 136902662) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID136902662
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESN[C@@H](c1ccc(Cl)cc1)c1nc(-c2ccccc2O)n[nH]1
InChIInChI=1S/C15H13ClN4O/c16-10-7-5-9(6-8-10)13(17)15-18-14(19-20-15)11-3-1-2-4-12(11)21/h1-8,13,21H,17H2,(H,18,19,20)/t13-/m0/s1
InChIKeyHPBHTDXWRSSZNK-ZDUSSCGKSA-N
XLogP2.88
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (CID 136902662) is 2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is N[C@@H](c1ccc(Cl)cc1)c1nc(-c2ccccc2O)n[nH]1.
What is the InChIKey of 2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is HPBHTDXWRSSZNK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13ClN4O/c16-10-7-5-9(6-8-10)13(17)15-18-14(19-20-15)11-3-1-2-4-12(11)21/h1-8,13,21H,17H2,(H,18,19,20)/t13-/m0/s1.
What are the key properties of 2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 300.75 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 136902662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).