3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C16H18N6O2S — CID 129044245

IUPAC3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C)c1-c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C16H18N6O2S/c1-9-6-12(19-16-20-15(17)21-22-16)7-10(2)14(9)11-4-5-13(18-8-11)25(3,23)24/h4-8H,1-3H3,(H4,17,19,20,21,22)
InChIKeyXGOZLYFTCARKGI-UHFFFAOYSA-N
MW358.43 g/mol
LogP2.21
Rot. Bonds4

About 3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 129044245) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID129044245
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C)c1-c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C16H18N6O2S/c1-9-6-12(19-16-20-15(17)21-22-16)7-10(2)14(9)11-4-5-13(18-8-11)25(3,23)24/h4-8H,1-3H3,(H4,17,19,20,21,22)
InChIKeyXGOZLYFTCARKGI-UHFFFAOYSA-N
XLogP2.21
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 129044245) is 3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Cc1cc(Nc2n[nH]c(N)n2)cc(C)c1-c1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of 3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is XGOZLYFTCARKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-9-6-12(19-16-20-15(17)21-22-16)7-10(2)14(9)11-4-5-13(18-8-11)25(3,23)24/h4-8H,1-3H3,(H4,17,19,20,21,22).
What are the key properties of 3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 358.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3,5-dimethyl-4-(6-methylsulfonyl-3-pyridinyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129044245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).