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

C9H9ClN4 — CID 96995614

IUPAC(S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine
SMILESN[C@@H](c1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C9H9ClN4/c10-7-3-1-6(2-4-7)8(11)9-12-5-13-14-9/h1-5,8H,11H2,(H,12,13,14)/t8-/m0/s1
InChIKeyJGXXNPGLAMJPTK-QMMMGPOBSA-N
MW208.65 g/mol
LogP1.51
Rot. Bonds2

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

(S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine (PubChem CID 96995614) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is (S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine.

Molecular Properties

Compound Name(S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine
PubChem CID96995614
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name(S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine
SMILESN[C@@H](c1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C9H9ClN4/c10-7-3-1-6(2-4-7)8(11)9-12-5-13-14-9/h1-5,8H,11H2,(H,12,13,14)/t8-/m0/s1
InChIKeyJGXXNPGLAMJPTK-QMMMGPOBSA-N
XLogP1.51
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 65362903
(5-chloro-2-methoxyphenyl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 65362666
(R)-(3,4-diethoxyphenyl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 97052988
2-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 56982974
(2-methylquinolin-6-yl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 81231338
(2-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 65362959
2-(4-chloro-2-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 114855881
2,3-dihydro-1-benzofuran-5-yl(1H-1,2,4-triazol-5-yl)methanamine
CID 104542596
(S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287717
1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 106282063
(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

Frequently Asked Questions

What is the IUPAC name of (S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine?
The IUPAC name of (S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine (CID 96995614) is (S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine.
What is the SMILES notation for (S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine?
The canonical SMILES for (S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine is N[C@@H](c1ccc(Cl)cc1)c1ncn[nH]1.
What is the InChIKey of (S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine?
The InChIKey is JGXXNPGLAMJPTK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9ClN4/c10-7-3-1-6(2-4-7)8(11)9-12-5-13-14-9/h1-5,8H,11H2,(H,12,13,14)/t8-/m0/s1.
What are the key properties of (S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine?
(S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine has a molecular weight of 208.65 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine is sourced from PubChem (CID 96995614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).