3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole

C8H12ClN3S — CID 47094938

IUPAC3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole
SMILESC=C(Cl)CSc1nncn1C(C)C
InChIInChI=1S/C8H12ClN3S/c1-6(2)12-5-10-11-8(12)13-4-7(3)9/h5-6H,3-4H2,1-2H3
InChIKeyOQUATEFOPJUCKA-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.70
Rot. Bonds4

About 3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole

3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 47094938) has the molecular formula C8H12ClN3S and a molecular weight of 217.72 g/mol. Its IUPAC name is 3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID47094938
Molecular FormulaC8H12ClN3S
Molecular Weight217.72 g/mol
Exact Mass217.04
IUPAC Name3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole
SMILESC=C(Cl)CSc1nncn1C(C)C
InChIInChI=1S/C8H12ClN3S/c1-6(2)12-5-10-11-8(12)13-4-7(3)9/h5-6H,3-4H2,1-2H3
InChIKeyOQUATEFOPJUCKA-UHFFFAOYSA-N
XLogP2.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole (CID 47094938) is 3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole is C=C(Cl)CSc1nncn1C(C)C.
What is the InChIKey of 3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is OQUATEFOPJUCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3S/c1-6(2)12-5-10-11-8(12)13-4-7(3)9/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole?
3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 217.72 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 47094938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).