3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole

C9H12ClN3O2S — CID 126829471

IUPAC3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole
SMILESCC(Cl)=CCS(=O)(=O)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C9H12ClN3O2S/c1-6(10)4-5-16(14,15)9-11-8(12-13-9)7-2-3-7/h4,7H,2-3,5H2,1H3,(H,11,12,13)
InChIKeyJLBXPCZEMRAHNI-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.60
Rot. Bonds4

About 3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole

3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole (PubChem CID 126829471) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is 3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole
PubChem CID126829471
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Name3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole
SMILESCC(Cl)=CCS(=O)(=O)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C9H12ClN3O2S/c1-6(10)4-5-16(14,15)9-11-8(12-13-9)7-2-3-7/h4,7H,2-3,5H2,1H3,(H,11,12,13)
InChIKeyJLBXPCZEMRAHNI-UHFFFAOYSA-N
XLogP1.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole?
The IUPAC name of 3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole (CID 126829471) is 3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole is CC(Cl)=CCS(=O)(=O)c1n[nH]c(C2CC2)n1.
What is the InChIKey of 3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole?
The InChIKey is JLBXPCZEMRAHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c1-6(10)4-5-16(14,15)9-11-8(12-13-9)7-2-3-7/h4,7H,2-3,5H2,1H3,(H,11,12,13).
What are the key properties of 3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole?
3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole has a molecular weight of 261.73 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorobut-2-enylsulfonyl)-5-cyclopropyl-1H-1,2,4-triazole is sourced from PubChem (CID 126829471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).