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

C14H17FN4OS — CID 95178695

IUPAC2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCn1c(CNC(=O)C(C)(C)c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C14H17FN4OS/c1-14(2,9-6-4-5-7-10(9)15)12(20)16-8-11-17-18-13(21)19(11)3/h4-7H,8H2,1-3H3,(H,16,20)(H,18,21)
InChIKeyBOUQLBWUFZSJKV-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.21
Rot. Bonds4

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

2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 95178695) has the molecular formula C14H17FN4OS and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
PubChem CID95178695
Molecular FormulaC14H17FN4OS
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCn1c(CNC(=O)C(C)(C)c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C14H17FN4OS/c1-14(2,9-6-4-5-7-10(9)15)12(20)16-8-11-17-18-13(21)19(11)3/h4-7H,8H2,1-3H3,(H,16,20)(H,18,21)
InChIKeyBOUQLBWUFZSJKV-UHFFFAOYSA-N
XLogP2.21
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.21
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

2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
trans-(1R,2R)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 98934794
N-(3-aminopropyl)-2-(2-fluorophenyl)-2-methylpropanamide;hydrochloride
CID 119406829
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide
CID 95174093
3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 894102
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 98955765
2-(2-fluorophenyl)-N,2-dimethylpropanamide
CID 168736996
2-[2-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]ethylsulfanyl]acetic acid
CID 119242538
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 132970136
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide
CID 99717323
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-(2-fluorophenyl)-2-methylpropanamide
CID 60616207

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The IUPAC name of 2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (CID 95178695) is 2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.
What is the SMILES notation for 2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The canonical SMILES for 2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is Cn1c(CNC(=O)C(C)(C)c2ccccc2F)n[nH]c1=S.
What is the InChIKey of 2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The InChIKey is BOUQLBWUFZSJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4OS/c1-14(2,9-6-4-5-7-10(9)15)12(20)16-8-11-17-18-13(21)19(11)3/h4-7H,8H2,1-3H3,(H,16,20)(H,18,21).
What are the key properties of 2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 308.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 95178695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).