[5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine

C13H12ClN5S — CID 136922999

IUPAC[5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
SMILESNCc1nn(-c2nccs2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN5S/c14-10-3-1-9(2-4-10)7-11-12(8-15)18-19(17-11)13-16-5-6-20-13/h1-6H,7-8,15H2
InChIKeyTXIPXEJXMKDGNO-UHFFFAOYSA-N
MW305.79 g/mol
LogP2.43
Rot. Bonds4

About [5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine

[5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine (PubChem CID 136922999) has the molecular formula C13H12ClN5S and a molecular weight of 305.79 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
PubChem CID136922999
Molecular FormulaC13H12ClN5S
Molecular Weight305.79 g/mol
Exact Mass305.05
IUPAC Name[5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
SMILESNCc1nn(-c2nccs2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN5S/c14-10-3-1-9(2-4-10)7-11-12(8-15)18-19(17-11)13-16-5-6-20-13/h1-6H,7-8,15H2
InChIKeyTXIPXEJXMKDGNO-UHFFFAOYSA-N
XLogP2.43
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine?
The IUPAC name of [5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine (CID 136922999) is [5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine?
The canonical SMILES for [5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine is NCc1nn(-c2nccs2)nc1Cc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine?
The InChIKey is TXIPXEJXMKDGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5S/c14-10-3-1-9(2-4-10)7-11-12(8-15)18-19(17-11)13-16-5-6-20-13/h1-6H,7-8,15H2.
What are the key properties of [5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine?
[5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine has a molecular weight of 305.79 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine is sourced from PubChem (CID 136922999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).