3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide

C15H16N4O2S — CID 18110096

IUPAC3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C15H16N4O2S/c1-3-9-16-13(20)8-10-19-14(17-18-15(19)22)11-4-6-12(21-2)7-5-11/h1,4-7H,8-10H2,2H3,(H,16,20)(H,18,22)
InChIKeyOWBRMVUNBLHROQ-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.76
Rot. Bonds6

About 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide

3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide (PubChem CID 18110096) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide
PubChem CID18110096
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C15H16N4O2S/c1-3-9-16-13(20)8-10-19-14(17-18-15(19)22)11-4-6-12(21-2)7-5-11/h1,4-7H,8-10H2,2H3,(H,16,20)(H,18,22)
InChIKeyOWBRMVUNBLHROQ-UHFFFAOYSA-N
XLogP1.76
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide?
The IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide (CID 18110096) is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide is C#CCNC(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide?
The InChIKey is OWBRMVUNBLHROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-3-9-16-13(20)8-10-19-14(17-18-15(19)22)11-4-6-12(21-2)7-5-11/h1,4-7H,8-10H2,2H3,(H,16,20)(H,18,22).
What are the key properties of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide?
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide has a molecular weight of 316.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 18110096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).