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

C12H10ClN5S2 — CID 133427764

IUPAC3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C12H10ClN5S2/c13-9-8(5-14)11(20-17-9)19-12-16-15-10(6-1-2-6)18(12)7-3-4-7/h6-7H,1-4H2
InChIKeyQGJYMHOKRASDDX-UHFFFAOYSA-N
MW323.83 g/mol
LogP3.62
Rot. Bonds4

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

3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile (PubChem CID 133427764) has the molecular formula C12H10ClN5S2 and a molecular weight of 323.83 g/mol. Its IUPAC name is 3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile
PubChem CID133427764
Molecular FormulaC12H10ClN5S2
Molecular Weight323.83 g/mol
Exact Mass323.01
IUPAC Name3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C12H10ClN5S2/c13-9-8(5-14)11(20-17-9)19-12-16-15-10(6-1-2-6)18(12)7-3-4-7/h6-7H,1-4H2
InChIKeyQGJYMHOKRASDDX-UHFFFAOYSA-N
XLogP3.62
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile (CID 133427764) is 3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile?
The InChIKey is QGJYMHOKRASDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5S2/c13-9-8(5-14)11(20-17-9)19-12-16-15-10(6-1-2-6)18(12)7-3-4-7/h6-7H,1-4H2.
What are the key properties of 3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 323.83 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133427764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).