3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine

C11H13FN4S — CID 7845074

IUPAC3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(S[C@H](C)c2ccc(F)cc2)n1N
InChIInChI=1S/C11H13FN4S/c1-7(9-3-5-10(12)6-4-9)17-11-15-14-8(2)16(11)13/h3-7H,13H2,1-2H3/t7-/m1/s1
InChIKeyOPZOSOVXHQVKBN-SSDOTTSWSA-N
MW252.32 g/mol
LogP2.29
Rot. Bonds3

About 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine

3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine (PubChem CID 7845074) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine
PubChem CID7845074
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(S[C@H](C)c2ccc(F)cc2)n1N
InChIInChI=1S/C11H13FN4S/c1-7(9-3-5-10(12)6-4-9)17-11-15-14-8(2)16(11)13/h3-7H,13H2,1-2H3/t7-/m1/s1
InChIKeyOPZOSOVXHQVKBN-SSDOTTSWSA-N
XLogP2.29
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine (CID 7845074) is 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine is Cc1nnc(S[C@H](C)c2ccc(F)cc2)n1N.
What is the InChIKey of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is OPZOSOVXHQVKBN-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-7(9-3-5-10(12)6-4-9)17-11-15-14-8(2)16(11)13/h3-7H,13H2,1-2H3/t7-/m1/s1.
What are the key properties of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine?
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 252.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 7845074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).