N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide

C17H22N4OS — CID 95179165

IUPACN-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide
SMILESCC(C)(C(=O)NCCc1n[nH]c(=S)n1C1CC1)c1ccccc1
InChIInChI=1S/C17H22N4OS/c1-17(2,12-6-4-3-5-7-12)15(22)18-11-10-14-19-20-16(23)21(14)13-8-9-13/h3-7,13H,8-11H2,1-2H3,(H,18,22)(H,20,23)
InChIKeyBVDNLWGYBGYZQZ-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.91
Rot. Bonds6

About N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide

N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide (PubChem CID 95179165) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide
PubChem CID95179165
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide
SMILESCC(C)(C(=O)NCCc1n[nH]c(=S)n1C1CC1)c1ccccc1
InChIInChI=1S/C17H22N4OS/c1-17(2,12-6-4-3-5-7-12)15(22)18-11-10-14-19-20-16(23)21(14)13-8-9-13/h3-7,13H,8-11H2,1-2H3,(H,18,22)(H,20,23)
InChIKeyBVDNLWGYBGYZQZ-UHFFFAOYSA-N
XLogP2.91
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide
CID 99717323
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,6-dimethylpyridine-3-carboxamide
CID 95179171
(2R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide
CID 95179177
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide
CID 99812071
4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 113300185
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 56803793
3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid
CID 83886046
4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 56576469
N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 56537603
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 56744729
1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 98956668
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 56546969

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide?
The IUPAC name of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide (CID 95179165) is N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide?
The canonical SMILES for N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide is CC(C)(C(=O)NCCc1n[nH]c(=S)n1C1CC1)c1ccccc1.
What is the InChIKey of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide?
The InChIKey is BVDNLWGYBGYZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-17(2,12-6-4-3-5-7-12)15(22)18-11-10-14-19-20-16(23)21(14)13-8-9-13/h3-7,13H,8-11H2,1-2H3,(H,18,22)(H,20,23).
What are the key properties of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide?
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide has a molecular weight of 330.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide is sourced from PubChem (CID 95179165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).