4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

C15H18N4O2S — CID 6485723

IUPAC4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C15H18N4O2S/c1-3-10-19-13(17-18-15(19)22)8-9-16-14(20)11-4-6-12(21-2)7-5-11/h3-7H,1,8-10H2,2H3,(H,16,20)(H,18,22)
InChIKeyOPWFQVPKUSISNS-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.11
Rot. Bonds7

About 4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 6485723) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID6485723
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C15H18N4O2S/c1-3-10-19-13(17-18-15(19)22)8-9-16-14(20)11-4-6-12(21-2)7-5-11/h3-7H,1,8-10H2,2H3,(H,16,20)(H,18,22)
InChIKeyOPWFQVPKUSISNS-UHFFFAOYSA-N
XLogP2.11
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 6485723) is 4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is C=CCn1c(CCNC(=O)c2ccc(OC)cc2)n[nH]c1=S.
What is the InChIKey of 4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is OPWFQVPKUSISNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-3-10-19-13(17-18-15(19)22)8-9-16-14(20)11-4-6-12(21-2)7-5-11/h3-7H,1,8-10H2,2H3,(H,16,20)(H,18,22).
What are the key properties of 4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 318.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 6485723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).