3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide

C23H30N4O2S — CID 124828219

IUPAC3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)cc1
InChIInChI=1S/C23H30N4O2S/c1-2-29-16-8-6-14(7-9-16)22-25-26-23(30)27(22)11-10-21(28)24-20-13-15-12-19(20)18-5-3-4-17(15)18/h6-9,15,17-20H,2-5,10-13H2,1H3,(H,24,28)(H,26,30)/t15-,17-,18-,19+,20-/m1/s1
InChIKeyGNTCUBPCBKLKKX-RACLHMPKSA-N
MW426.59 g/mol
LogP4.34
Rot. Bonds7

About 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide (PubChem CID 124828219) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide
PubChem CID124828219
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)cc1
InChIInChI=1S/C23H30N4O2S/c1-2-29-16-8-6-14(7-9-16)22-25-26-23(30)27(22)11-10-21(28)24-20-13-15-12-19(20)18-5-3-4-17(15)18/h6-9,15,17-20H,2-5,10-13H2,1H3,(H,24,28)(H,26,30)/t15-,17-,18-,19+,20-/m1/s1
InChIKeyGNTCUBPCBKLKKX-RACLHMPKSA-N
XLogP4.34
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
CID 30789698
N-cyclohexyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614526
N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55655400
N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 99804550
N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690
N-[cyclopropyl-(4-methylphenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55478188
N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide
CID 55454898
N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55635556
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42151809
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 30587937
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55436122
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
CID 55868813

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide (CID 124828219) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide?
The InChIKey is GNTCUBPCBKLKKX-RACLHMPKSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-2-29-16-8-6-14(7-9-16)22-25-26-23(30)27(22)11-10-21(28)24-20-13-15-12-19(20)18-5-3-4-17(15)18/h6-9,15,17-20H,2-5,10-13H2,1H3,(H,24,28)(H,26,30)/t15-,17-,18-,19+,20-/m1/s1.
What are the key properties of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide?
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide has a molecular weight of 426.59 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide is sourced from PubChem (CID 124828219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).