2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide

C25H20ClN5O2S — CID 46526447

IUPAC2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C25H20ClN5O2S/c1-16(24(32)28-22-8-2-7-21-20(22)6-3-13-27-21)34-25-30-29-23(17-9-11-18(26)12-10-17)31(25)15-19-5-4-14-33-19/h2-14,16H,15H2,1H3,(H,28,32)
InChIKeyRKYLKHXQOJHVGL-UHFFFAOYSA-N
MW489.99 g/mol
LogP5.91
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide

2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide (PubChem CID 46526447) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide
PubChem CID46526447
Molecular FormulaC25H20ClN5O2S
Molecular Weight489.99 g/mol
Exact Mass489.10
IUPAC Name2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C25H20ClN5O2S/c1-16(24(32)28-22-8-2-7-21-20(22)6-3-13-27-21)34-25-30-29-23(17-9-11-18(26)12-10-17)31(25)15-19-5-4-14-33-19/h2-14,16H,15H2,1H3,(H,28,32)
InChIKeyRKYLKHXQOJHVGL-UHFFFAOYSA-N
XLogP5.91
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 60564142
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 55421057
(2R)-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 2575691
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014713
(2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41381264
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2044805
(2R)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 136906180
(2R)-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41410428
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112810848
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 55420000
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 2615962
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3820337

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide (CID 46526447) is 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide is CC(Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)Nc1cccc2ncccc12.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide?
The InChIKey is RKYLKHXQOJHVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c1-16(24(32)28-22-8-2-7-21-20(22)6-3-13-27-21)34-25-30-29-23(17-9-11-18(26)12-10-17)31(25)15-19-5-4-14-33-19/h2-14,16H,15H2,1H3,(H,28,32).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide?
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide has a molecular weight of 489.99 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide is sourced from PubChem (CID 46526447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).