3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine

C16H15FN4S — CID 936287

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1ccccc1-c1nnc(SCc2ccc(F)cc2)n1N
InChIInChI=1S/C16H15FN4S/c1-11-4-2-3-5-14(11)15-19-20-16(21(15)18)22-10-12-6-8-13(17)9-7-12/h2-9H,10,18H2,1H3
InChIKeyXVFUWSCMQNEIPS-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.40
Rot. Bonds4

About 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine

3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine (PubChem CID 936287) has the molecular formula C16H15FN4S and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
PubChem CID936287
Molecular FormulaC16H15FN4S
Molecular Weight314.39 g/mol
Exact Mass314.10
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1ccccc1-c1nnc(SCc2ccc(F)cc2)n1N
InChIInChI=1S/C16H15FN4S/c1-11-4-2-3-5-14(11)15-19-20-16(21(15)18)22-10-12-6-8-13(17)9-7-12/h2-9H,10,18H2,1H3
InChIKeyXVFUWSCMQNEIPS-UHFFFAOYSA-N
XLogP3.40
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2633551
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42798544
3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 724534
methyl 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2705842
6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione
CID 72700693
2-[[4-amino-5-(5-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63048790
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517
5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(Z)-1-phenylpropylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076188
3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7846280
3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 2034904
3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 40930826

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine (CID 936287) is 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine is Cc1ccccc1-c1nnc(SCc2ccc(F)cc2)n1N.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine?
The InChIKey is XVFUWSCMQNEIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4S/c1-11-4-2-3-5-14(11)15-19-20-16(21(15)18)22-10-12-6-8-13(17)9-7-12/h2-9H,10,18H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine?
3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine has a molecular weight of 314.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 936287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).