3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

C16H13N5S3 — CID 2122833

IUPAC3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccs1
InChIInChI=1S/C16H13N5S3/c17-21-14(13-7-4-8-22-13)19-20-16(21)24-10-12-9-23-15(18-12)11-5-2-1-3-6-11/h1-9H,10,17H2
InChIKeyDWSIOSHAIVWFOQ-UHFFFAOYSA-N
MW371.52 g/mol
LogP4.14
Rot. Bonds5

About 3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (PubChem CID 2122833) has the molecular formula C16H13N5S3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
PubChem CID2122833
Molecular FormulaC16H13N5S3
Molecular Weight371.52 g/mol
Exact Mass371.03
IUPAC Name3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccs1
InChIInChI=1S/C16H13N5S3/c17-21-14(13-7-4-8-22-13)19-20-16(21)24-10-12-9-23-15(18-12)11-5-2-1-3-6-11/h1-9H,10,17H2
InChIKeyDWSIOSHAIVWFOQ-UHFFFAOYSA-N
XLogP4.14
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (CID 2122833) is 3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is Nn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccs1.
What is the InChIKey of 3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The InChIKey is DWSIOSHAIVWFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S3/c17-21-14(13-7-4-8-22-13)19-20-16(21)24-10-12-9-23-15(18-12)11-5-2-1-3-6-11/h1-9H,10,17H2.
What are the key properties of 3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine has a molecular weight of 371.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 2122833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).