3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C10H10F3N5 — CID 129132072

IUPAC3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3N5/c1-5-2-6(10(11,12)13)4-7(3-5)15-9-16-8(14)17-18-9/h2-4H,1H3,(H4,14,15,16,17,18)
InChIKeySOZUIIPLZQFKSR-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.46
Rot. Bonds2

About 3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 129132072) has the molecular formula C10H10F3N5 and a molecular weight of 257.22 g/mol. Its IUPAC name is 3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID129132072
Molecular FormulaC10H10F3N5
Molecular Weight257.22 g/mol
Exact Mass257.09
IUPAC Name3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3N5/c1-5-2-6(10(11,12)13)4-7(3-5)15-9-16-8(14)17-18-9/h2-4H,1H3,(H4,14,15,16,17,18)
InChIKeySOZUIIPLZQFKSR-UHFFFAOYSA-N
XLogP2.46
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 72715650
6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one
CID 135521180
3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 72714709
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 72714706
3-N-(3-methyl-5-phenylmethoxyphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 129016148
3-N-(4-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 66490179
3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632506
methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate
CID 129132060
4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile
CID 72714892
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
3-N-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632483
3-N-(2,5-dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 100786207

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 129132072) is 3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Cc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is SOZUIIPLZQFKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5/c1-5-2-6(10(11,12)13)4-7(3-5)15-9-16-8(14)17-18-9/h2-4H,1H3,(H4,14,15,16,17,18).
What are the key properties of 3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 257.22 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129132072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).