N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C20H22N4OS — CID 30407365

IUPACN-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCc1nc(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)n[nH]1
InChIInChI=1S/C20H22N4OS/c1-3-17-21-20(23-22-17)26-14-18(25)24(2)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,19H,3,14H2,1-2H3,(H,21,22,23)
InChIKeyRARYFWGYJJWYLS-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.71
Rot. Bonds7

About N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 30407365) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID30407365
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCc1nc(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)n[nH]1
InChIInChI=1S/C20H22N4OS/c1-3-17-21-20(23-22-17)26-14-18(25)24(2)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,19H,3,14H2,1-2H3,(H,21,22,23)
InChIKeyRARYFWGYJJWYLS-UHFFFAOYSA-N
XLogP3.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 30407365) is N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CCc1nc(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)n[nH]1.
What is the InChIKey of N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is RARYFWGYJJWYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-3-17-21-20(23-22-17)26-14-18(25)24(2)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,19H,3,14H2,1-2H3,(H,21,22,23).
What are the key properties of N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 366.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 30407365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).