3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C18H19F3N6O2S — CID 129044254

IUPAC3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(S(=O)(=O)C(C)C)nc1
InChIInChI=1S/C18H19F3N6O2S/c1-9(2)30(28,29)14-5-4-11(8-23-14)15-10(3)6-12(7-13(15)18(19,20)21)24-17-25-16(22)26-27-17/h4-9H,1-3H3,(H4,22,24,25,26,27)
InChIKeyNEPCJXHKTNGCEP-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.70
Rot. Bonds5

About 3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 129044254) has the molecular formula C18H19F3N6O2S and a molecular weight of 440.45 g/mol. Its IUPAC name is 3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID129044254
Molecular FormulaC18H19F3N6O2S
Molecular Weight440.45 g/mol
Exact Mass440.12
IUPAC Name3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(S(=O)(=O)C(C)C)nc1
InChIInChI=1S/C18H19F3N6O2S/c1-9(2)30(28,29)14-5-4-11(8-23-14)15-10(3)6-12(7-13(15)18(19,20)21)24-17-25-16(22)26-27-17/h4-9H,1-3H3,(H4,22,24,25,26,27)
InChIKeyNEPCJXHKTNGCEP-UHFFFAOYSA-N
XLogP3.70
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 129044254) is 3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Cc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(S(=O)(=O)C(C)C)nc1.
What is the InChIKey of 3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is NEPCJXHKTNGCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2S/c1-9(2)30(28,29)14-5-4-11(8-23-14)15-10(3)6-12(7-13(15)18(19,20)21)24-17-25-16(22)26-27-17/h4-9H,1-3H3,(H4,22,24,25,26,27).
What are the key properties of 3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 440.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-methyl-4-(6-propan-2-ylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129044254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).