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

C17H22N4O2S — CID 99717323

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide
SMILESCOc1ccc(C(C)(C)C(=O)NCc2n[nH]c(=S)n2C2CC2)cc1
InChIInChI=1S/C17H22N4O2S/c1-17(2,11-4-8-13(23-3)9-5-11)15(22)18-10-14-19-20-16(24)21(14)12-6-7-12/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,18,22)(H,20,24)
InChIKeyXFSFFEUTTZAQPO-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.88
Rot. Bonds6

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

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide (PubChem CID 99717323) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide
PubChem CID99717323
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide
SMILESCOc1ccc(C(C)(C)C(=O)NCc2n[nH]c(=S)n2C2CC2)cc1
InChIInChI=1S/C17H22N4O2S/c1-17(2,11-4-8-13(23-3)9-5-11)15(22)18-10-14-19-20-16(24)21(14)12-6-7-12/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,18,22)(H,20,24)
InChIKeyXFSFFEUTTZAQPO-UHFFFAOYSA-N
XLogP2.88
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 1092792
N-(5-Mercapto-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-2-(4-methoxy-phenyl)-acetamide
CID 969889
2-(4-methoxyphenyl)-2-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
CID 136266846
3-{1-[1-(4-Methoxyphenyl)cyclopropanecarbonyl]piperidin-3-YL}-1-methyl-4-(propan-2-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91914738
7-[1-(4-Methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922396
1-(4-Methoxyphenyl)-N~1~-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-A]azepin-7-YL)-1-cyclopropanecarboxamide
CID 91922653
1-(4-Methoxyphenyl)-N-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}cyclohexane-1-carboxamide
CID 91922654
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18116818
2-[4-(difluoromethoxy)phenyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 53542917
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 56537635
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 60256011
1-[4-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 60256171

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide (CID 99717323) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide is COc1ccc(C(C)(C)C(=O)NCc2n[nH]c(=S)n2C2CC2)cc1.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide?
The InChIKey is XFSFFEUTTZAQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-17(2,11-4-8-13(23-3)9-5-11)15(22)18-10-14-19-20-16(24)21(14)12-6-7-12/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,18,22)(H,20,24).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide has a molecular weight of 346.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide is sourced from PubChem (CID 99717323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).