(2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide

C18H26N4OS — CID 94800576

IUPAC(2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
SMILESCCn1c(S[C@@H](C(=O)N(C)C)C(C)C)nnc1-c1ccccc1C
InChIInChI=1S/C18H26N4OS/c1-7-22-16(14-11-9-8-10-13(14)4)19-20-18(22)24-15(12(2)3)17(23)21(5)6/h8-12,15H,7H2,1-6H3/t15-/m1/s1
InChIKeyABYROQCBCBQBEQ-OAHLLOKOSA-N
MW346.50 g/mol
LogP3.48
Rot. Bonds6

About (2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide

(2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide (PubChem CID 94800576) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is (2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
PubChem CID94800576
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name(2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
SMILESCCn1c(S[C@@H](C(=O)N(C)C)C(C)C)nnc1-c1ccccc1C
InChIInChI=1S/C18H26N4OS/c1-7-22-16(14-11-9-8-10-13(14)4)19-20-18(22)24-15(12(2)3)17(23)21(5)6/h8-12,15H,7H2,1-6H3/t15-/m1/s1
InChIKeyABYROQCBCBQBEQ-OAHLLOKOSA-N
XLogP3.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide with MolForge

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Related Compounds

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 48923652
N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 24574107
N-cyclopentyl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78628306
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]propanamide
CID 86919274
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 78774478
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 78812153
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34014824
2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 4126170
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 78628379
N,N-dimethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 17429139
(2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11924058
2-[ethyl-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 24576230

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide?
The IUPAC name of (2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide (CID 94800576) is (2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide.
What is the SMILES notation for (2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide?
The canonical SMILES for (2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide is CCn1c(S[C@@H](C(=O)N(C)C)C(C)C)nnc1-c1ccccc1C.
What is the InChIKey of (2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide?
The InChIKey is ABYROQCBCBQBEQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-7-22-16(14-11-9-8-10-13(14)4)19-20-18(22)24-15(12(2)3)17(23)21(5)6/h8-12,15H,7H2,1-6H3/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide?
(2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide has a molecular weight of 346.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide is sourced from PubChem (CID 94800576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).