[4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol

C12H13ClN4OS2 — CID 80690612

IUPAC[4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol
SMILESOCc1sc(Sc2nnc(C3CC3)n2C2CC2)nc1Cl
InChIInChI=1S/C12H13ClN4OS2/c13-9-8(5-18)19-12(14-9)20-11-16-15-10(6-1-2-6)17(11)7-3-4-7/h6-7,18H,1-5H2
InChIKeyYYACGIBTGBNADB-UHFFFAOYSA-N
MW328.85 g/mol
LogP3.24
Rot. Bonds5

About [4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol

[4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol (PubChem CID 80690612) has the molecular formula C12H13ClN4OS2 and a molecular weight of 328.85 g/mol. Its IUPAC name is [4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol
PubChem CID80690612
Molecular FormulaC12H13ClN4OS2
Molecular Weight328.85 g/mol
Exact Mass328.02
IUPAC Name[4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol
SMILESOCc1sc(Sc2nnc(C3CC3)n2C2CC2)nc1Cl
InChIInChI=1S/C12H13ClN4OS2/c13-9-8(5-18)19-12(14-9)20-11-16-15-10(6-1-2-6)17(11)7-3-4-7/h6-7,18H,1-5H2
InChIKeyYYACGIBTGBNADB-UHFFFAOYSA-N
XLogP3.24
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol with MolForge

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Related Compounds

[4-Chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol
CID 80692337
[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazol-5-yl]methanol
CID 80692435
[4-Chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-thiazol-5-yl]methanol
CID 80692727
4-Chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde
CID 112724612

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol?
The IUPAC name of [4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol (CID 80690612) is [4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol is OCc1sc(Sc2nnc(C3CC3)n2C2CC2)nc1Cl.
What is the InChIKey of [4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol?
The InChIKey is YYACGIBTGBNADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS2/c13-9-8(5-18)19-12(14-9)20-11-16-15-10(6-1-2-6)17(11)7-3-4-7/h6-7,18H,1-5H2.
What are the key properties of [4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol?
[4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol has a molecular weight of 328.85 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 80690612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).