N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide

C11H20N4OS — CID 42452678

IUPACN-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide
SMILESCCC(=O)NCc1nnc(SCC(C)C)n1C
InChIInChI=1S/C11H20N4OS/c1-5-10(16)12-6-9-13-14-11(15(9)4)17-7-8(2)3/h8H,5-7H2,1-4H3,(H,12,16)
InChIKeyOCMKXIGSHNQIFT-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.59
Rot. Bonds6

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

N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide (PubChem CID 42452678) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide
PubChem CID42452678
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC NameN-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide
SMILESCCC(=O)NCc1nnc(SCC(C)C)n1C
InChIInChI=1S/C11H20N4OS/c1-5-10(16)12-6-9-13-14-11(15(9)4)17-7-8(2)3/h8H,5-7H2,1-4H3,(H,12,16)
InChIKeyOCMKXIGSHNQIFT-UHFFFAOYSA-N
XLogP1.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 74801902
N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide
CID 42429218
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide
CID 63315371
N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 75504251
3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26335912
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126162922
4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-amine
CID 55136786
2-(4-ethoxyphenyl)-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 6489551
2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 40636395
(2R)-N-ethyl-2-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 126426005
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126160181
N-[[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126068558

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide?
The IUPAC name of N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide (CID 42452678) is N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide.
What is the SMILES notation for N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide?
The canonical SMILES for N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide is CCC(=O)NCc1nnc(SCC(C)C)n1C.
What is the InChIKey of N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide?
The InChIKey is OCMKXIGSHNQIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-5-10(16)12-6-9-13-14-11(15(9)4)17-7-8(2)3/h8H,5-7H2,1-4H3,(H,12,16).
What are the key properties of N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide?
N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide has a molecular weight of 256.37 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide is sourced from PubChem (CID 42452678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).