2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole

C13H14N4S3 — CID 56808787

IUPAC2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCC(C)c1nc(CSc2n[nH]c(-c3cccs3)n2)cs1
InChIInChI=1S/C13H14N4S3/c1-8(2)12-14-9(6-19-12)7-20-13-15-11(16-17-13)10-4-3-5-18-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
InChIKeyGXUBXQQHFLZWOQ-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.41
Rot. Bonds5

About 2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole

2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 56808787) has the molecular formula C13H14N4S3 and a molecular weight of 322.48 g/mol. Its IUPAC name is 2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID56808787
Molecular FormulaC13H14N4S3
Molecular Weight322.48 g/mol
Exact Mass322.04
IUPAC Name2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCC(C)c1nc(CSc2n[nH]c(-c3cccs3)n2)cs1
InChIInChI=1S/C13H14N4S3/c1-8(2)12-14-9(6-19-12)7-20-13-15-11(16-17-13)10-4-3-5-18-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
InChIKeyGXUBXQQHFLZWOQ-UHFFFAOYSA-N
XLogP4.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (CID 56808787) is 2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is CC(C)c1nc(CSc2n[nH]c(-c3cccs3)n2)cs1.
What is the InChIKey of 2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is GXUBXQQHFLZWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S3/c1-8(2)12-14-9(6-19-12)7-20-13-15-11(16-17-13)10-4-3-5-18-10/h3-6,8H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 322.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 56808787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).