(2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide

C24H23ClN4O3S — CID 2103611

IUPAC(2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
SMILESCCOc1ccc(-n2c(S[C@H](C)C(=O)NCc3ccco3)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C24H23ClN4O3S/c1-3-31-18-12-10-17(11-13-18)29-22(20-8-4-5-9-21(20)25)27-28-24(29)33-16(2)23(30)26-15-19-7-6-14-32-19/h4-14,16H,3,15H2,1-2H3,(H,26,30)/t16-/m1/s1
InChIKeyWXBRBOLGMWWQDS-MRXNPFEDSA-N
MW482.99 g/mol
LogP5.38
Rot. Bonds9

About (2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide

(2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 2103611) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is (2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
PubChem CID2103611
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC Name(2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
SMILESCCOc1ccc(-n2c(S[C@H](C)C(=O)NCc3ccco3)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C24H23ClN4O3S/c1-3-31-18-12-10-17(11-13-18)29-22(20-8-4-5-9-21(20)25)27-28-24(29)33-16(2)23(30)26-15-19-7-6-14-32-19/h4-14,16H,3,15H2,1-2H3,(H,26,30)/t16-/m1/s1
InChIKeyWXBRBOLGMWWQDS-MRXNPFEDSA-N
XLogP5.38
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2387878
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CID 7863363
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 112812364
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 46695491
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 17423108
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 4261254
(2R)-N-(furan-2-ylmethyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40550081
(2S)-N-(furan-2-ylmethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 955200
(2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
CID 2392877
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2039478
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 46674784
N-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3711074

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide (CID 2103611) is (2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide is CCOc1ccc(-n2c(S[C@H](C)C(=O)NCc3ccco3)nnc2-c2ccccc2Cl)cc1.
What is the InChIKey of (2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is WXBRBOLGMWWQDS-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-3-31-18-12-10-17(11-13-18)29-22(20-8-4-5-9-21(20)25)27-28-24(29)33-16(2)23(30)26-15-19-7-6-14-32-19/h4-14,16H,3,15H2,1-2H3,(H,26,30)/t16-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?
(2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 482.99 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 2103611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).