N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide

C24H23N5O3S — CID 42018167

IUPACN-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(NC(=O)c3ccco3)cc2)c1
InChIInChI=1S/C24H23N5O3S/c1-16-4-2-5-18(14-16)22-27-28-24(33)29(22)12-11-21(30)25-15-17-7-9-19(10-8-17)26-23(31)20-6-3-13-32-20/h2-10,13-14H,11-12,15H2,1H3,(H,25,30)(H,26,31)(H,28,33)
InChIKeyIDFLDYCCNVHANP-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.47
Rot. Bonds8

About N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide

N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide (PubChem CID 42018167) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide
PubChem CID42018167
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC NameN-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(NC(=O)c3ccco3)cc2)c1
InChIInChI=1S/C24H23N5O3S/c1-16-4-2-5-18(14-16)22-27-28-24(33)29(22)12-11-21(30)25-15-17-7-9-19(10-8-17)26-23(31)20-6-3-13-32-20/h2-10,13-14H,11-12,15H2,1H3,(H,25,30)(H,26,31)(H,28,33)
InChIKeyIDFLDYCCNVHANP-UHFFFAOYSA-N
XLogP4.47
TPSA104.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 42018215
N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide
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N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide
CID 60515772
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 35008677
N-[(3-acetamidophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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N-(3-hydroxypropyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78854915
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 78843642
N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide (CID 42018167) is N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(NC(=O)c3ccco3)cc2)c1.
What is the InChIKey of N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is IDFLDYCCNVHANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-16-4-2-5-18(14-16)22-27-28-24(33)29(22)12-11-21(30)25-15-17-7-9-19(10-8-17)26-23(31)20-6-3-13-32-20/h2-10,13-14H,11-12,15H2,1H3,(H,25,30)(H,26,31)(H,28,33).
What are the key properties of N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 461.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 42018167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).