3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

C19H17ClN6O3S — CID 30284259

IUPAC3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESN#Cc1ccc(NC(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)cc1Cl
InChIInChI=1S/C19H17ClN6O3S/c20-15-8-13(4-3-12(15)9-21)23-18(28)11-30-19-25-24-17(6-5-16(22)27)26(19)10-14-2-1-7-29-14/h1-4,7-8H,5-6,10-11H2,(H2,22,27)(H,23,28)
InChIKeyKSSJKPODNLYYKX-UHFFFAOYSA-N
MW444.90 g/mol
LogP2.59
Rot. Bonds9

About 3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 30284259) has the molecular formula C19H17ClN6O3S and a molecular weight of 444.90 g/mol. Its IUPAC name is 3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID30284259
Molecular FormulaC19H17ClN6O3S
Molecular Weight444.90 g/mol
Exact Mass444.08
IUPAC Name3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESN#Cc1ccc(NC(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)cc1Cl
InChIInChI=1S/C19H17ClN6O3S/c20-15-8-13(4-3-12(15)9-21)23-18(28)11-30-19-25-24-17(6-5-16(22)27)26(19)10-14-2-1-7-29-14/h1-4,7-8H,5-6,10-11H2,(H2,22,27)(H,23,28)
InChIKeyKSSJKPODNLYYKX-UHFFFAOYSA-N
XLogP2.59
TPSA139.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 31045138
3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55516677
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 38462394
N-(3-chloro-4-cyanophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7416407
N-(3-chloro-4-cyanophenyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780784
3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046121
3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 31045290
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046111
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014713
N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4797863
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55517265
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 9308809

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 30284259) is 3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is N#Cc1ccc(NC(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)cc1Cl.
What is the InChIKey of 3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is KSSJKPODNLYYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3S/c20-15-8-13(4-3-12(15)9-21)23-18(28)11-30-19-25-24-17(6-5-16(22)27)26(19)10-14-2-1-7-29-14/h1-4,7-8H,5-6,10-11H2,(H2,22,27)(H,23,28).
What are the key properties of 3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 444.90 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 30284259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).