3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

C13H15FN4OS — CID 64512641

IUPAC3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESCN(Cc1ncn[nH]1)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C13H15FN4OS/c1-18(8-12-15-9-16-17-12)13(19)6-7-20-11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3,(H,15,16,17)
InChIKeySSESNQPVNDDBRL-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.08
Rot. Bonds6

About 3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (PubChem CID 64512641) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
PubChem CID64512641
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC Name3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESCN(Cc1ncn[nH]1)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C13H15FN4OS/c1-18(8-12-15-9-16-17-12)13(19)6-7-20-11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3,(H,15,16,17)
InChIKeySSESNQPVNDDBRL-UHFFFAOYSA-N
XLogP2.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 112760111
3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 55997454
4-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64519801
3-(2-hydroxyphenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64510727
3-(3,5-dimethylphenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64510103
N-methyl-3-(propan-2-ylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64517093
N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64510292
2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512824
3-(2-methoxyphenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64512422
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide
CID 103908758
N-methyl-2-(4-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64510523
N-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233831

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (CID 64512641) is 3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is CN(Cc1ncn[nH]1)C(=O)CCSc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The InChIKey is SSESNQPVNDDBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-18(8-12-15-9-16-17-12)13(19)6-7-20-11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3,(H,15,16,17).
What are the key properties of 3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide has a molecular weight of 294.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is sourced from PubChem (CID 64512641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).