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

C14H14F2N4O2S — CID 99805745

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H14F2N4O2S/c15-13(16)22-10-5-1-8(2-6-10)12(21)17-7-11-18-19-14(23)20(11)9-3-4-9/h1-2,5-6,9,13H,3-4,7H2,(H,17,21)(H,19,23)
InChIKeyAVKYFEUDARIJGU-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.81
Rot. Bonds6

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

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide (PubChem CID 99805745) has the molecular formula C14H14F2N4O2S and a molecular weight of 340.36 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide
PubChem CID99805745
Molecular FormulaC14H14F2N4O2S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H14F2N4O2S/c15-13(16)22-10-5-1-8(2-6-10)12(21)17-7-11-18-19-14(23)20(11)9-3-4-9/h1-2,5-6,9,13H,3-4,7H2,(H,17,21)(H,19,23)
InChIKeyAVKYFEUDARIJGU-UHFFFAOYSA-N
XLogP2.81
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide
CID 56537982
4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56576214
N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 56546926
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-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide
CID 99717323
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 56547069
N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 56537603
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 56537599
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide
CID 56576439
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
CID 95907881
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 56803793
(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide
CID 99697012

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide (CID 99805745) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide is O=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide?
The InChIKey is AVKYFEUDARIJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O2S/c15-13(16)22-10-5-1-8(2-6-10)12(21)17-7-11-18-19-14(23)20(11)9-3-4-9/h1-2,5-6,9,13H,3-4,7H2,(H,17,21)(H,19,23).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide has a molecular weight of 340.36 g/mol, XLogP of 2.81, 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]-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 99805745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).