3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide

C16H18ClFN4OS — CID 47068580

IUPAC3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
SMILESCC(Sc1nnc(C2CC2)n1CCC(N)=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFN4OS/c1-9(11-4-5-13(18)12(17)8-11)24-16-21-20-15(10-2-3-10)22(16)7-6-14(19)23/h4-5,8-10H,2-3,6-7H2,1H3,(H2,19,23)
InChIKeyLXUONINPXCTACV-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.68
Rot. Bonds7

About 3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide

3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide (PubChem CID 47068580) has the molecular formula C16H18ClFN4OS and a molecular weight of 368.87 g/mol. Its IUPAC name is 3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
PubChem CID47068580
Molecular FormulaC16H18ClFN4OS
Molecular Weight368.87 g/mol
Exact Mass368.09
IUPAC Name3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
SMILESCC(Sc1nnc(C2CC2)n1CCC(N)=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFN4OS/c1-9(11-4-5-13(18)12(17)8-11)24-16-21-20-15(10-2-3-10)22(16)7-6-14(19)23/h4-5,8-10H,2-3,6-7H2,1H3,(H2,19,23)
InChIKeyLXUONINPXCTACV-UHFFFAOYSA-N
XLogP3.68
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide with MolForge

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Related Compounds

3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 134038574
3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 24649397
3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 24649406
2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 46528146
2-[3-cyclopropyl-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-4-yl]acetamide
CID 47068577
2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 86919467
3-[3-cyclopropyl-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46510944
3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31040281
3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31039064
3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31040236
3-[3-cyclopropyl-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31039566
3-[3-cyclopropyl-5-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24649405

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide (CID 47068580) is 3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide is CC(Sc1nnc(C2CC2)n1CCC(N)=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is LXUONINPXCTACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4OS/c1-9(11-4-5-13(18)12(17)8-11)24-16-21-20-15(10-2-3-10)22(16)7-6-14(19)23/h4-5,8-10H,2-3,6-7H2,1H3,(H2,19,23).
What are the key properties of 3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 368.87 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 47068580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).