2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide

C19H18Cl2N4O2S — CID 42974272

IUPAC2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
SMILESCC(Sc1nnc(C2CC2)n1Cc1ccco1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H18Cl2N4O2S/c1-11(18(26)22-16-9-13(20)6-7-15(16)21)28-19-24-23-17(12-4-5-12)25(19)10-14-3-2-8-27-14/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,22,26)
InChIKeyIMBKFOIEIGBTMA-UHFFFAOYSA-N
MW437.35 g/mol
LogP5.22
Rot. Bonds7

About 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide

2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide (PubChem CID 42974272) has the molecular formula C19H18Cl2N4O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
PubChem CID42974272
Molecular FormulaC19H18Cl2N4O2S
Molecular Weight437.35 g/mol
Exact Mass436.05
IUPAC Name2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
SMILESCC(Sc1nnc(C2CC2)n1Cc1ccco1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H18Cl2N4O2S/c1-11(18(26)22-16-9-13(20)6-7-15(16)21)28-19-24-23-17(12-4-5-12)25(19)10-14-3-2-8-27-14/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,22,26)
InChIKeyIMBKFOIEIGBTMA-UHFFFAOYSA-N
XLogP5.22
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.35
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 46621354
(2R)-N-(2,5-dichlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9025807
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45352499
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 16502715
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 8723807
N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496790
N-(2-chloro-5-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16961479
N-(2,5-dichlorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55481184
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 7638077
(2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 51968185
N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 75657955
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 21373939

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide?
The IUPAC name of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide (CID 42974272) is 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide?
The canonical SMILES for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide is CC(Sc1nnc(C2CC2)n1Cc1ccco1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide?
The InChIKey is IMBKFOIEIGBTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2S/c1-11(18(26)22-16-9-13(20)6-7-15(16)21)28-19-24-23-17(12-4-5-12)25(19)10-14-3-2-8-27-14/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,22,26).
What are the key properties of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide?
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide has a molecular weight of 437.35 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide is sourced from PubChem (CID 42974272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).