2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride

C14H13ClF4N4O2S — CID 87455428

IUPAC2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride
SMILESCN(C)c1nc(C(F)(F)F)nn1-c1cc(S(=O)(=O)Cl)c(C2CC2)cc1F
InChIInChI=1S/C14H13ClF4N4O2S/c1-22(2)13-20-12(14(17,18)19)21-23(13)10-6-11(26(15,24)25)8(5-9(10)16)7-3-4-7/h5-7H,3-4H2,1-2H3
InChIKeyIPBCBRHJSRBPRH-UHFFFAOYSA-N
MW412.80 g/mol
LogP3.30
Rot. Bonds4

About 2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride

2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride (PubChem CID 87455428) has the molecular formula C14H13ClF4N4O2S and a molecular weight of 412.80 g/mol. Its IUPAC name is 2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride
PubChem CID87455428
Molecular FormulaC14H13ClF4N4O2S
Molecular Weight412.80 g/mol
Exact Mass412.04
IUPAC Name2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride
SMILESCN(C)c1nc(C(F)(F)F)nn1-c1cc(S(=O)(=O)Cl)c(C2CC2)cc1F
InChIInChI=1S/C14H13ClF4N4O2S/c1-22(2)13-20-12(14(17,18)19)21-23(13)10-6-11(26(15,24)25)8(5-9(10)16)7-3-4-7/h5-7H,3-4H2,1-2H3
InChIKeyIPBCBRHJSRBPRH-UHFFFAOYSA-N
XLogP3.30
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455534
4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride
CID 174644760
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride
CID 174644707
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride
CID 87455796
2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706537
2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714305
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride
CID 87455037
methyl 5-chlorosulfonyl-4-cyclopropyl-2-fluorobenzoate
CID 167444882
2-(4-cyclopropyl-2-ethylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714304
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455344
5-chloro-2-cyclopropylbenzenesulfonyl chloride
CID 138040169
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride
CID 174714241

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride (CID 87455428) is 2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride is CN(C)c1nc(C(F)(F)F)nn1-c1cc(S(=O)(=O)Cl)c(C2CC2)cc1F.
What is the InChIKey of 2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride?
The InChIKey is IPBCBRHJSRBPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF4N4O2S/c1-22(2)13-20-12(14(17,18)19)21-23(13)10-6-11(26(15,24)25)8(5-9(10)16)7-3-4-7/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride?
2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride has a molecular weight of 412.80 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 87455428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).