(S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine

C12H15ClN4 — CID 97287717

IUPAC(S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
SMILESCC(C)c1n[nH]c([C@@H](N)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H15ClN4/c1-7(2)11-15-12(17-16-11)10(14)8-3-5-9(13)6-4-8/h3-7,10H,14H2,1-2H3,(H,15,16,17)/t10-/m0/s1
InChIKeyKNGUOFTYNDTLIY-JTQLQIEISA-N
MW250.73 g/mol
LogP2.63
Rot. Bonds3

About (S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine

(S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine (PubChem CID 97287717) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is (S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine.

Molecular Properties

Compound Name(S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
PubChem CID97287717
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name(S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
SMILESCC(C)c1n[nH]c([C@@H](N)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H15ClN4/c1-7(2)11-15-12(17-16-11)10(14)8-3-5-9(13)6-4-8/h3-7,10H,14H2,1-2H3,(H,15,16,17)/t10-/m0/s1
InChIKeyKNGUOFTYNDTLIY-JTQLQIEISA-N
XLogP2.63
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287579
(S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287807
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287873
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287459
2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902662
(R)-(4-chlorophenyl)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287710
(S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 96995614
3,5-di(propan-2-yl)-1H-1,2,4-triazole;molecular hydrogen
CID 154652840
3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine
CID 80541678
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287865
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287451
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287823

Frequently Asked Questions

What is the IUPAC name of (S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine?
The IUPAC name of (S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine (CID 97287717) is (S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine.
What is the SMILES notation for (S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine?
The canonical SMILES for (S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine is CC(C)c1n[nH]c([C@@H](N)c2ccc(Cl)cc2)n1.
What is the InChIKey of (S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine?
The InChIKey is KNGUOFTYNDTLIY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClN4/c1-7(2)11-15-12(17-16-11)10(14)8-3-5-9(13)6-4-8/h3-7,10H,14H2,1-2H3,(H,15,16,17)/t10-/m0/s1.
What are the key properties of (S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine?
(S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine has a molecular weight of 250.73 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine is sourced from PubChem (CID 97287717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).