4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline

C13H13N5S — CID 82568693

IUPAC4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(Cc3nccs3)n[nH]2)cc1
InChIInChI=1S/C13H13N5S/c14-10-3-1-9(2-4-10)7-11-16-12(18-17-11)8-13-15-5-6-19-13/h1-6H,7-8,14H2,(H,16,17,18)
InChIKeyVFJXXJKHTRBMCS-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.03
Rot. Bonds4

About 4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline

4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline (PubChem CID 82568693) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
PubChem CID82568693
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(Cc3nccs3)n[nH]2)cc1
InChIInChI=1S/C13H13N5S/c14-10-3-1-9(2-4-10)7-11-16-12(18-17-11)8-13-15-5-6-19-13/h1-6H,7-8,14H2,(H,16,17,18)
InChIKeyVFJXXJKHTRBMCS-UHFFFAOYSA-N
XLogP2.03
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The IUPAC name of 4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline (CID 82568693) is 4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The canonical SMILES for 4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline is Nc1ccc(Cc2nc(Cc3nccs3)n[nH]2)cc1.
What is the InChIKey of 4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The InChIKey is VFJXXJKHTRBMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c14-10-3-1-9(2-4-10)7-11-16-12(18-17-11)8-13-15-5-6-19-13/h1-6H,7-8,14H2,(H,16,17,18).
What are the key properties of 4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline has a molecular weight of 271.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline is sourced from PubChem (CID 82568693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).