N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

C14H16N4O2S — CID 7675641

IUPACN-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESCC(C)n1cnnc1SCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C14H16N4O2S/c1-10(2)18-9-15-17-14(18)21-8-12(19)16-13(20)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,16,19,20)
InChIKeyWSBZWQBUBYGGJQ-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.91
Rot. Bonds5

About N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (PubChem CID 7675641) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
PubChem CID7675641
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC NameN-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESCC(C)n1cnnc1SCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C14H16N4O2S/c1-10(2)18-9-15-17-14(18)21-8-12(19)16-13(20)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,16,19,20)
InChIKeyWSBZWQBUBYGGJQ-UHFFFAOYSA-N
XLogP1.91
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The IUPAC name of N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (CID 7675641) is N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.
What is the SMILES notation for N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The canonical SMILES for N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is CC(C)n1cnnc1SCC(=O)NC(=O)c1ccccc1.
What is the InChIKey of N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The InChIKey is WSBZWQBUBYGGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-10(2)18-9-15-17-14(18)21-8-12(19)16-13(20)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,16,19,20).
What are the key properties of N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide has a molecular weight of 304.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is sourced from PubChem (CID 7675641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).