N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C19H27N5O2S — CID 55436122

About N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 55436122) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 55436122
• Molecular Formula: C19H27N5O2S
• Molecular Weight: 389.53 g/mol
• Exact Mass: 389.19
• IUPAC Name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: CCN1CCCC1CNC(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S
• InChI: InChI=1S/C19H27N5O2S/c1-3-23-11-4-5-15(23)13-20-17(25)10-12-24-18(21-22-19(24)27)14-6-8-16(26-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,25)(H,22,27)
• InChIKey: PPLYWWXNEWSXNN-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 75.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.53
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 55436122) is N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCN1CCCC1CNC(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S.

What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The InChIKey is PPLYWWXNEWSXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-3-23-11-4-5-15(23)13-20-17(25)10-12-24-18(21-22-19(24)27)14-6-8-16(26-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,25)(H,22,27).

What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 389.53 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 55436122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).