3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline

C13H13N5S — CID 63657022

IUPAC3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCn1cnnc1-c1cccc(NCc2nccs2)c1
InChIInChI=1S/C13H13N5S/c1-18-9-16-17-13(18)10-3-2-4-11(7-10)15-8-12-14-5-6-19-12/h2-7,9,15H,8H2,1H3
InChIKeyCTLGSTJPPFMKDR-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.55
Rot. Bonds4

About 3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline

3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline (PubChem CID 63657022) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
PubChem CID63657022
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCn1cnnc1-c1cccc(NCc2nccs2)c1
InChIInChI=1S/C13H13N5S/c1-18-9-16-17-13(18)10-3-2-4-11(7-10)15-8-12-14-5-6-19-12/h2-7,9,15H,8H2,1H3
InChIKeyCTLGSTJPPFMKDR-UHFFFAOYSA-N
XLogP2.55
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline?
The IUPAC name of 3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline (CID 63657022) is 3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline.
What is the SMILES notation for 3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline?
The canonical SMILES for 3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline is Cn1cnnc1-c1cccc(NCc2nccs2)c1.
What is the InChIKey of 3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline?
The InChIKey is CTLGSTJPPFMKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-18-9-16-17-13(18)10-3-2-4-11(7-10)15-8-12-14-5-6-19-12/h2-7,9,15H,8H2,1H3.
What are the key properties of 3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline?
3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline has a molecular weight of 271.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline is sourced from PubChem (CID 63657022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).