(S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine

C13H13ClN6 — CID 97287763

IUPAC(S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine
SMILESN[C@@H](c1ccc(Cl)cc1)c1n[nH]c(Cn2cccn2)n1
InChIInChI=1S/C13H13ClN6/c14-10-4-2-9(3-5-10)12(15)13-17-11(18-19-13)8-20-7-1-6-16-20/h1-7,12H,8,15H2,(H,17,18,19)/t12-/m0/s1
InChIKeyOPGRSSIDJJUONS-LBPRGKRZSA-N
MW288.74 g/mol
LogP1.75
Rot. Bonds4

About (S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine

(S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine (PubChem CID 97287763) has the molecular formula C13H13ClN6 and a molecular weight of 288.74 g/mol. Its IUPAC name is (S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name(S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine
PubChem CID97287763
Molecular FormulaC13H13ClN6
Molecular Weight288.74 g/mol
Exact Mass288.09
IUPAC Name(S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine
SMILESN[C@@H](c1ccc(Cl)cc1)c1n[nH]c(Cn2cccn2)n1
InChIInChI=1S/C13H13ClN6/c14-10-4-2-9(3-5-10)12(15)13-17-11(18-19-13)8-20-7-1-6-16-20/h1-7,12H,8,15H2,(H,17,18,19)/t12-/m0/s1
InChIKeyOPGRSSIDJJUONS-LBPRGKRZSA-N
XLogP1.75
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 97288422
(R)-(4-methylphenyl)-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97287891
(R)-(4-chlorophenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97287765
(S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine
CID 97287121
[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethanamine;hydrochloride
CID 91640314
(S)-(4-chlorophenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287717
2-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrazine
CID 46398121
1-(4-chlorophenyl)-N-(2-pyrazol-1-ylethyl)propan-1-amine
CID 54951481
(1R)-1-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropan-1-amine
CID 118879299
(S)-(4-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 96995614
[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate
CID 75466146
2,6-bis(pyrazol-1-ylmethyl)pyridine
CID 12975814

Frequently Asked Questions

What is the IUPAC name of (S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of (S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine (CID 97287763) is (S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for (S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for (S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine is N[C@@H](c1ccc(Cl)cc1)c1n[nH]c(Cn2cccn2)n1.
What is the InChIKey of (S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine?
The InChIKey is OPGRSSIDJJUONS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13ClN6/c14-10-4-2-9(3-5-10)12(15)13-17-11(18-19-13)8-20-7-1-6-16-20/h1-7,12H,8,15H2,(H,17,18,19)/t12-/m0/s1.
What are the key properties of (S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine?
(S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine has a molecular weight of 288.74 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-chlorophenyl)-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 97287763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).