3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C9H7ClF3N5S — CID 31048395

IUPAC3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(Cl)nc2)nnc1C(F)(F)F
InChIInChI=1S/C9H7ClF3N5S/c10-6-2-1-5(3-15-6)4-19-8-17-16-7(18(8)14)9(11,12)13/h1-3H,4,14H2
InChIKeyZYAYDJJAGDDXSC-UHFFFAOYSA-N
MW309.70 g/mol
LogP2.35
Rot. Bonds3

About 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 31048395) has the molecular formula C9H7ClF3N5S and a molecular weight of 309.70 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID31048395
Molecular FormulaC9H7ClF3N5S
Molecular Weight309.70 g/mol
Exact Mass309.01
IUPAC Name3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(Cl)nc2)nnc1C(F)(F)F
InChIInChI=1S/C9H7ClF3N5S/c10-6-2-1-5(3-15-6)4-19-8-17-16-7(18(8)14)9(11,12)13/h1-3H,4,14H2
InChIKeyZYAYDJJAGDDXSC-UHFFFAOYSA-N
XLogP2.35
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(3-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761349
3-tert-butyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35520319
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178729
3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 47772864
4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 7845343
2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine
CID 29048275
3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761343
2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 31047768
[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 63315081
2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 47140825
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 20537892

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 31048395) is 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(SCc2ccc(Cl)nc2)nnc1C(F)(F)F.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is ZYAYDJJAGDDXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N5S/c10-6-2-1-5(3-15-6)4-19-8-17-16-7(18(8)14)9(11,12)13/h1-3H,4,14H2.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 309.70 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 31048395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).