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

C19H19ClN4O2S — CID 55421057

IUPAC2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1
InChIInChI=1S/C19H19ClN4O2S/c1-3-10-21-18(25)13(2)27-19-23-22-17(14-6-8-15(20)9-7-14)24(19)12-16-5-4-11-26-16/h3-9,11,13H,1,10,12H2,2H3,(H,21,25)
InChIKeySSMRERGQZMQOAR-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.02
Rot. Bonds8

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

2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 55421057) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
PubChem CID55421057
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1
InChIInChI=1S/C19H19ClN4O2S/c1-3-10-21-18(25)13(2)27-19-23-22-17(14-6-8-15(20)9-7-14)24(19)12-16-5-4-11-26-16/h3-9,11,13H,1,10,12H2,2H3,(H,21,25)
InChIKeySSMRERGQZMQOAR-UHFFFAOYSA-N
XLogP4.02
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41410428
(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-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 55420000
(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7876404
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014713
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-quinolin-5-ylpropanamide
CID 46526447
(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
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 8739794
(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8851994
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4818164
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-methylsulfanyl-1,2,4-triazole
CID 7989436

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-prop-2-enylpropanamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (CID 55421057) is 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The InChIKey is SSMRERGQZMQOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-3-10-21-18(25)13(2)27-19-23-22-17(14-6-8-15(20)9-7-14)24(19)12-16-5-4-11-26-16/h3-9,11,13H,1,10,12H2,2H3,(H,21,25).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 402.91 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-prop-2-enylpropanamide is sourced from PubChem (CID 55421057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).