N-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide

C8H14N4OS — CID 575803

IUPACN-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(SCC(C)C)n[nH]1
InChIInChI=1S/C8H14N4OS/c1-5(2)4-14-8-10-7(11-12-8)9-6(3)13/h5H,4H2,1-3H3,(H2,9,10,11,12,13)
InChIKeyJLJZXPKBFNOVKI-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.51
Rot. Bonds4

About N-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide

N-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide (PubChem CID 575803) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is N-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
PubChem CID575803
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC NameN-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(SCC(C)C)n[nH]1
InChIInChI=1S/C8H14N4OS/c1-5(2)4-14-8-10-7(11-12-8)9-6(3)13/h5H,4H2,1-3H3,(H2,9,10,11,12,13)
InChIKeyJLJZXPKBFNOVKI-UHFFFAOYSA-N
XLogP1.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-(Methylthio)-1H-1,2,4-triazol-5-yl)acetamide
CID 1248169
N-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 5307194
N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 3115146
ethyl 2-{[3-(acetylamino)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate
CID 3762357
3-{[5-(acetylamino)-1H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
CID 45032948
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide
CID 108756414
N-[3-(allylthio)-1H-1,2,4-triazol-5-yl]acetamide
CID 45032918
1,2,4-Triazole, 1-acetyl-3-acetylamino-5-propylthio-
CID 539915
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
CID 13573650
S-[1-[(5-acetamido-1H-1,2,4-triazol-3-yl)amino]ethyl] ethanethioate
CID 19827341
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)pentanamide
CID 22974761
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide
CID 88909743

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
The IUPAC name of N-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide (CID 575803) is N-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide.
What is the SMILES notation for N-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
The canonical SMILES for N-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide is CC(=O)Nc1nc(SCC(C)C)n[nH]1.
What is the InChIKey of N-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
The InChIKey is JLJZXPKBFNOVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-5(2)4-14-8-10-7(11-12-8)9-6(3)13/h5H,4H2,1-3H3,(H2,9,10,11,12,13).
What are the key properties of N-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
N-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide has a molecular weight of 214.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide is sourced from PubChem (CID 575803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).