1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine

C12H15FN4S — CID 55239639

IUPAC1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2nnc(C)n2C)c(F)c1
InChIInChI=1S/C12H15FN4S/c1-8-15-16-12(17(8)3)18-11-5-4-9(7-14-2)6-10(11)13/h4-6,14H,7H2,1-3H3
InChIKeyUKICQZLWCNSZRF-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.13
Rot. Bonds4

About 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine

1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine (PubChem CID 55239639) has the molecular formula C12H15FN4S and a molecular weight of 266.35 g/mol. Its IUPAC name is 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine
PubChem CID55239639
Molecular FormulaC12H15FN4S
Molecular Weight266.35 g/mol
Exact Mass266.10
IUPAC Name1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2nnc(C)n2C)c(F)c1
InChIInChI=1S/C12H15FN4S/c1-8-15-16-12(17(8)3)18-11-5-4-9(7-14-2)6-10(11)13/h4-6,14H,7H2,1-3H3
InChIKeyUKICQZLWCNSZRF-UHFFFAOYSA-N
XLogP2.13
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine (CID 55239639) is 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine is CNCc1ccc(Sc2nnc(C)n2C)c(F)c1.
What is the InChIKey of 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine?
The InChIKey is UKICQZLWCNSZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-8-15-16-12(17(8)3)18-11-5-4-9(7-14-2)6-10(11)13/h4-6,14H,7H2,1-3H3.
What are the key properties of 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine?
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine has a molecular weight of 266.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 55239639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).