2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide

C14H23N5O2S — CID 42936021

IUPAC2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
SMILESCC(C)C(C)NC(=O)CSc1nnc(C2CC2)n1CC(N)=O
InChIInChI=1S/C14H23N5O2S/c1-8(2)9(3)16-12(21)7-22-14-18-17-13(10-4-5-10)19(14)6-11(15)20/h8-10H,4-7H2,1-3H3,(H2,15,20)(H,16,21)
InChIKeyXITRTONCRZZXDI-UHFFFAOYSA-N
MW325.44 g/mol
LogP0.89
Rot. Bonds8

About 2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide

2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide (PubChem CID 42936021) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
PubChem CID42936021
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
SMILESCC(C)C(C)NC(=O)CSc1nnc(C2CC2)n1CC(N)=O
InChIInChI=1S/C14H23N5O2S/c1-8(2)9(3)16-12(21)7-22-14-18-17-13(10-4-5-10)19(14)6-11(15)20/h8-10H,4-7H2,1-3H3,(H2,15,20)(H,16,21)
InChIKeyXITRTONCRZZXDI-UHFFFAOYSA-N
XLogP0.89
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide with MolForge

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Related Compounds

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 9141655
2-[3-cyclopropyl-5-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31029843
2-[3-cyclopropyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31028583
2-[3-cyclopropyl-5-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31029948
2-[3-cyclopropyl-5-[2-oxo-2-(2-phenylpropylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 42936026
3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528202
2-[3-cyclopropyl-5-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31028646
3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528193
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8723737
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 26010312
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46672881
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7442701

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide (CID 42936021) is 2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide is CC(C)C(C)NC(=O)CSc1nnc(C2CC2)n1CC(N)=O.
What is the InChIKey of 2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The InChIKey is XITRTONCRZZXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-8(2)9(3)16-12(21)7-22-14-18-17-13(10-4-5-10)19(14)6-11(15)20/h8-10H,4-7H2,1-3H3,(H2,15,20)(H,16,21).
What are the key properties of 2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide has a molecular weight of 325.44 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 42936021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).