3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C17H13N5S3 — CID 155519807

IUPAC3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nc(-c2ccccc2)sc1-c1n[nH]c(=S)n1/N=C/c1cccs1
InChIInChI=1S/C17H13N5S3/c1-11-14(25-16(19-11)12-6-3-2-4-7-12)15-20-21-17(23)22(15)18-10-13-8-5-9-24-13/h2-10H,1H3,(H,21,23)/b18-10+
InChIKeyMIPKGYJBYUQHFM-VCHYOVAHSA-N
MW383.53 g/mol
LogP4.98
Rot. Bonds4

About 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 155519807) has the molecular formula C17H13N5S3 and a molecular weight of 383.53 g/mol. Its IUPAC name is 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID155519807
Molecular FormulaC17H13N5S3
Molecular Weight383.53 g/mol
Exact Mass383.03
IUPAC Name3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nc(-c2ccccc2)sc1-c1n[nH]c(=S)n1/N=C/c1cccs1
InChIInChI=1S/C17H13N5S3/c1-11-14(25-16(19-11)12-6-3-2-4-7-12)15-20-21-17(23)22(15)18-10-13-8-5-9-24-13/h2-10H,1H3,(H,21,23)/b18-10+
InChIKeyMIPKGYJBYUQHFM-VCHYOVAHSA-N
XLogP4.98
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 155519807) is 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is Cc1nc(-c2ccccc2)sc1-c1n[nH]c(=S)n1/N=C/c1cccs1.
What is the InChIKey of 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MIPKGYJBYUQHFM-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13N5S3/c1-11-14(25-16(19-11)12-6-3-2-4-7-12)15-20-21-17(23)22(15)18-10-13-8-5-9-24-13/h2-10H,1H3,(H,21,23)/b18-10+.
What are the key properties of 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 383.53 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 155519807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).