3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine

C13H14F2N4OS — CID 18275369

IUPAC3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N
InChIInChI=1S/C13H14F2N4OS/c1-8(2)7-21-13-18-17-11(19(13)16)9-3-5-10(6-4-9)20-12(14)15/h3-6,12H,1,7,16H2,2H3
InChIKeyJAJBKYKEJLWRNO-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.93
Rot. Bonds6

About 3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine

3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 18275369) has the molecular formula C13H14F2N4OS and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID18275369
Molecular FormulaC13H14F2N4OS
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N
InChIInChI=1S/C13H14F2N4OS/c1-8(2)7-21-13-18-17-11(19(13)16)9-3-5-10(6-4-9)20-12(14)15/h3-6,12H,1,7,16H2,2H3
InChIKeyJAJBKYKEJLWRNO-UHFFFAOYSA-N
XLogP2.93
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 932028
propan-2-yl 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18271015
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2682632
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2650822
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 18292551
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 16600806
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2650804
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide
CID 2650814
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2682621
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 16544696
4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 30064736
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 2691479

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine (CID 18275369) is 3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine is C=C(C)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is JAJBKYKEJLWRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4OS/c1-8(2)7-21-13-18-17-11(19(13)16)9-3-5-10(6-4-9)20-12(14)15/h3-6,12H,1,7,16H2,2H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 312.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 18275369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).