N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C18H24N4OS — CID 99804550

IUPACN-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H]2CCC[C@H]2C)cc1
InChIInChI=1S/C18H24N4OS/c1-12-6-8-14(9-7-12)17-20-21-18(24)22(17)11-10-16(23)19-15-5-3-4-13(15)2/h6-9,13,15H,3-5,10-11H2,1-2H3,(H,19,23)(H,21,24)/t13-,15+/m1/s1
InChIKeyZJMNQYCNEUSYGX-HIFRSBDPSA-N
MW344.48 g/mol
LogP3.61
Rot. Bonds5

About N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 99804550) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID99804550
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC NameN-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H]2CCC[C@H]2C)cc1
InChIInChI=1S/C18H24N4OS/c1-12-6-8-14(9-7-12)17-20-21-18(24)22(17)11-10-16(23)19-15-5-3-4-13(15)2/h6-9,13,15H,3-5,10-11H2,1-2H3,(H,19,23)(H,21,24)/t13-,15+/m1/s1
InChIKeyZJMNQYCNEUSYGX-HIFRSBDPSA-N
XLogP3.61
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 124828219
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 99804550) is N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H]2CCC[C@H]2C)cc1.
What is the InChIKey of N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is ZJMNQYCNEUSYGX-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-12-6-8-14(9-7-12)17-20-21-18(24)22(17)11-10-16(23)19-15-5-3-4-13(15)2/h6-9,13,15H,3-5,10-11H2,1-2H3,(H,19,23)(H,21,24)/t13-,15+/m1/s1.
What are the key properties of N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 344.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 99804550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).