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

C16H15FN4OS2 — CID 17399507

IUPACN-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCc1ccc(F)cc1
InChIInChI=1S/C16H15FN4OS2/c17-12-5-3-11(4-6-12)10-18-14(22)7-8-21-15(19-20-16(21)23)13-2-1-9-24-13/h1-6,9H,7-8,10H2,(H,18,22)(H,20,23)
InChIKeyDMTFAVZZSBLKGW-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.51
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 17399507) has the molecular formula C16H15FN4OS2 and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID17399507
Molecular FormulaC16H15FN4OS2
Molecular Weight362.46 g/mol
Exact Mass362.07
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCc1ccc(F)cc1
InChIInChI=1S/C16H15FN4OS2/c17-12-5-3-11(4-6-12)10-18-14(22)7-8-21-15(19-20-16(21)23)13-2-1-9-24-13/h1-6,9H,7-8,10H2,(H,18,22)(H,20,23)
InChIKeyDMTFAVZZSBLKGW-UHFFFAOYSA-N
XLogP3.51
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.51
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

4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2383141
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 17480395
N-(3-methyl-1-phenylbutyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17509543
4-[(4-Fluorophenyl)methyl]-3-{1-[2-(thiophen-2-YL)acetyl]piperidin-4-YL}-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890560
4-[(4-Fluorophenyl)methyl]-3-{1-[2-(thiophen-3-YL)acetyl]piperidin-4-YL}-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890585
2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(3-thienylmethyl)acetamide
CID 70733954
N-[(2-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16358738
4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one
CID 163586472
(4-Ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium
CID 8220881
(4-Ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 8260108
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8495034
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8495036

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 17399507) is N-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is DMTFAVZZSBLKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS2/c17-12-5-3-11(4-6-12)10-18-14(22)7-8-21-15(19-20-16(21)23)13-2-1-9-24-13/h1-6,9H,7-8,10H2,(H,18,22)(H,20,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 362.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 17399507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).