3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

C18H18N4OS — CID 4155702

IUPAC3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2)cc1C
InChIInChI=1S/C18H18N4OS/c1-12-8-9-14(10-13(12)2)17(23)19-11-16-20-21-18(24)22(16)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,19,23)(H,21,24)
InChIKeyPBEDTNJVGCXNMQ-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.48
Rot. Bonds4

About 3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 4155702) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID4155702
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2)cc1C
InChIInChI=1S/C18H18N4OS/c1-12-8-9-14(10-13(12)2)17(23)19-11-16-20-21-18(24)22(16)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,19,23)(H,21,24)
InChIKeyPBEDTNJVGCXNMQ-UHFFFAOYSA-N
XLogP3.48
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 4155702) is 3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is Cc1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is PBEDTNJVGCXNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-12-8-9-14(10-13(12)2)17(23)19-11-16-20-21-18(24)22(16)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,19,23)(H,21,24).
What are the key properties of 3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 338.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 4155702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).