N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide

C14H18N4OS — CID 58676321

IUPACN-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(SCc2ccccc2)n1C
InChIInChI=1S/C14H18N4OS/c1-10(2)12(19)15-13-16-17-14(18(13)3)20-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,15,16,19)
InChIKeyUIMVGXDZDLUYCA-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.70
Rot. Bonds5

About N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide

N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide (PubChem CID 58676321) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide
PubChem CID58676321
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(SCc2ccccc2)n1C
InChIInChI=1S/C14H18N4OS/c1-10(2)12(19)15-13-16-17-14(18(13)3)20-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,15,16,19)
InChIKeyUIMVGXDZDLUYCA-UHFFFAOYSA-N
XLogP2.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 6489485
2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide
CID 46288517
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 46305853
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 6489540
N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 3498232
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4035440
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 2201063
N-(2-ethylphenyl)-2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1303761
2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345180
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126160181
N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177179
N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide
CID 42449971

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide?
The IUPAC name of N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide (CID 58676321) is N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide.
What is the SMILES notation for N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide?
The canonical SMILES for N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide is CC(C)C(=O)Nc1nnc(SCc2ccccc2)n1C.
What is the InChIKey of N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide?
The InChIKey is UIMVGXDZDLUYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-10(2)12(19)15-13-16-17-14(18(13)3)20-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,15,16,19).
What are the key properties of N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide?
N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide has a molecular weight of 290.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide is sourced from PubChem (CID 58676321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).