2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide

C14H23N7OS — CID 50978759

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide
SMILESCCc1nc(SCC(=O)NC(CC(C)C)c2ncnn2C)n[nH]1
InChIInChI=1S/C14H23N7OS/c1-5-11-18-14(20-19-11)23-7-12(22)17-10(6-9(2)3)13-15-8-16-21(13)4/h8-10H,5-7H2,1-4H3,(H,17,22)(H,18,19,20)
InChIKeyWKYKKTCNUQLBEW-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.49
Rot. Bonds8

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide (PubChem CID 50978759) has the molecular formula C14H23N7OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide
PubChem CID50978759
Molecular FormulaC14H23N7OS
Molecular Weight337.45 g/mol
Exact Mass337.17
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide
SMILESCCc1nc(SCC(=O)NC(CC(C)C)c2ncnn2C)n[nH]1
InChIInChI=1S/C14H23N7OS/c1-5-11-18-14(20-19-11)23-7-12(22)17-10(6-9(2)3)13-15-8-16-21(13)4/h8-10H,5-7H2,1-4H3,(H,17,22)(H,18,19,20)
InChIKeyWKYKKTCNUQLBEW-UHFFFAOYSA-N
XLogP1.49
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 24685598
2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-[(2R)-2-pyrrolidinylmethyl]acetamide hydrochloride
CID 46984818
N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(methylthio)acetamide
CID 118783976
N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide
CID 47000575
N-[3-methyl-1-(1H-1,2,4-triazol-5-yl)butyl]acetamide
CID 146152842
N-cyclopentyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4244565
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16587750
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16587756
N-cyclopentyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17393116
N-butan-2-yl-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18134476
N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18141250
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-2-ylacetamide
CID 18141254

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide (CID 50978759) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide is CCc1nc(SCC(=O)NC(CC(C)C)c2ncnn2C)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide?
The InChIKey is WKYKKTCNUQLBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7OS/c1-5-11-18-14(20-19-11)23-7-12(22)17-10(6-9(2)3)13-15-8-16-21(13)4/h8-10H,5-7H2,1-4H3,(H,17,22)(H,18,19,20).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide has a molecular weight of 337.45 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide is sourced from PubChem (CID 50978759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).