N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide

C20H24N4O2S — CID 9360307

IUPACN-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1
InChIInChI=1S/C20H24N4O2S/c1-13(25)23(2)11-14-3-5-15(6-4-14)18(26)12-27-20-22-21-19(16-7-8-16)24(20)17-9-10-17/h3-6,16-17H,7-12H2,1-2H3
InChIKeySXLGVXRYMJSVIP-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.44
Rot. Bonds8

About N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide

N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide (PubChem CID 9360307) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide
PubChem CID9360307
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC NameN-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1
InChIInChI=1S/C20H24N4O2S/c1-13(25)23(2)11-14-3-5-15(6-4-14)18(26)12-27-20-22-21-19(16-7-8-16)24(20)17-9-10-17/h3-6,16-17H,7-12H2,1-2H3
InChIKeySXLGVXRYMJSVIP-UHFFFAOYSA-N
XLogP3.44
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide?
The IUPAC name of N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide (CID 9360307) is N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide is CC(=O)N(C)Cc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1.
What is the InChIKey of N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide?
The InChIKey is SXLGVXRYMJSVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-13(25)23(2)11-14-3-5-15(6-4-14)18(26)12-27-20-22-21-19(16-7-8-16)24(20)17-9-10-17/h3-6,16-17H,7-12H2,1-2H3.
What are the key properties of N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide?
N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide has a molecular weight of 384.51 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 9360307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).