2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide

C17H16ClN5O3S — CID 31026138

IUPAC2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2CC(N)=O)cc1Cl
InChIInChI=1S/C17H16ClN5O3S/c1-10-4-5-11(7-12(10)18)20-15(25)9-27-17-22-21-16(13-3-2-6-26-13)23(17)8-14(19)24/h2-7H,8-9H2,1H3,(H2,19,24)(H,20,25)
InChIKeyHKZCJVCJQPRKOT-UHFFFAOYSA-N
MW405.87 g/mol
LogP2.72
Rot. Bonds7

About 2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide

2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide (PubChem CID 31026138) has the molecular formula C17H16ClN5O3S and a molecular weight of 405.87 g/mol. Its IUPAC name is 2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
PubChem CID31026138
Molecular FormulaC17H16ClN5O3S
Molecular Weight405.87 g/mol
Exact Mass405.07
IUPAC Name2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2CC(N)=O)cc1Cl
InChIInChI=1S/C17H16ClN5O3S/c1-10-4-5-11(7-12(10)18)20-15(25)9-27-17-22-21-16(13-3-2-6-26-13)23(17)8-14(19)24/h2-7H,8-9H2,1H3,(H2,19,24)(H,20,25)
InChIKeyHKZCJVCJQPRKOT-UHFFFAOYSA-N
XLogP2.72
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
CID 31026429
N-(3-chloro-4-methoxyphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41127533
4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide
CID 56517074
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 6403909
3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 33223774
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071854
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2045615
N-(3-chloro-4-cyanophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7416407
2-[3-(furan-2-yl)-5-[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 42935997
3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36883605
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
N-(2-chloro-6-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 166185547

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide (CID 31026138) is 2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2CC(N)=O)cc1Cl.
What is the InChIKey of 2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide?
The InChIKey is HKZCJVCJQPRKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3S/c1-10-4-5-11(7-12(10)18)20-15(25)9-27-17-22-21-16(13-3-2-6-26-13)23(17)8-14(19)24/h2-7H,8-9H2,1H3,(H2,19,24)(H,20,25).
What are the key properties of 2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide?
2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide has a molecular weight of 405.87 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 31026138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).