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

C9H7ClF3N5O2S — CID 72715651

IUPAC3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(S(=O)(=O)C(F)(F)F)c(Cl)c2)n[nH]1
InChIInChI=1S/C9H7ClF3N5O2S/c10-5-3-4(15-8-16-7(14)17-18-8)1-2-6(5)21(19,20)9(11,12)13/h1-3H,(H4,14,15,16,17,18)
InChIKeyIFHHHNGNITUBHC-UHFFFAOYSA-N
MW341.70 g/mol
LogP2.08
Rot. Bonds3

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

3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 72715651) has the molecular formula C9H7ClF3N5O2S and a molecular weight of 341.70 g/mol. Its IUPAC name is 3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID72715651
Molecular FormulaC9H7ClF3N5O2S
Molecular Weight341.70 g/mol
Exact Mass341.00
IUPAC Name3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(S(=O)(=O)C(F)(F)F)c(Cl)c2)n[nH]1
InChIInChI=1S/C9H7ClF3N5O2S/c10-5-3-4(15-8-16-7(14)17-18-8)1-2-6(5)21(19,20)9(11,12)13/h1-3H,(H4,14,15,16,17,18)
InChIKeyIFHHHNGNITUBHC-UHFFFAOYSA-N
XLogP2.08
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.70
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 72715651) is 3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(S(=O)(=O)C(F)(F)F)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is IFHHHNGNITUBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N5O2S/c10-5-3-4(15-8-16-7(14)17-18-8)1-2-6(5)21(19,20)9(11,12)13/h1-3H,(H4,14,15,16,17,18).
What are the key properties of 3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 341.70 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 72715651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).