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

C9H7ClF3N5 — CID 72714706

IUPAC3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C9H7ClF3N5/c10-6-2-1-4(3-5(6)9(11,12)13)15-8-16-7(14)17-18-8/h1-3H,(H4,14,15,16,17,18)
InChIKeyJOBIIJVZNSJSDN-UHFFFAOYSA-N
MW277.64 g/mol
LogP2.80
Rot. Bonds2

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

3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 72714706) has the molecular formula C9H7ClF3N5 and a molecular weight of 277.64 g/mol. Its IUPAC name is 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID72714706
Molecular FormulaC9H7ClF3N5
Molecular Weight277.64 g/mol
Exact Mass277.03
IUPAC Name3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C9H7ClF3N5/c10-6-2-1-4(3-5(6)9(11,12)13)15-8-16-7(14)17-18-8/h1-3H,(H4,14,15,16,17,18)
InChIKeyJOBIIJVZNSJSDN-UHFFFAOYSA-N
XLogP2.80
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.64
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[4-(2-chlorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632484
3-N-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632483
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141410982
4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol
CID 134808397
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 118624843
3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632506
3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625103
3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632476
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
CID 90391240
3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470402
3-N-[3-chloro-4-(3,4-difluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632479

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 72714706) is 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is JOBIIJVZNSJSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N5/c10-6-2-1-4(3-5(6)9(11,12)13)15-8-16-7(14)17-18-8/h1-3H,(H4,14,15,16,17,18).
What are the key properties of 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 277.64 g/mol, XLogP of 2.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 72714706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).