2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine

C14H11F3N6O2S — CID 130230615

IUPAC2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cc(N)ccn2)c1-c1nn[nH]n1
InChIInChI=1S/C14H11F3N6O2S/c1-26(24,25)12-9(14(15,16)17)3-2-8(10-6-7(18)4-5-19-10)11(12)13-20-22-23-21-13/h2-6H,1H3,(H2,18,19)(H,20,21,22,23)
InChIKeyWREUMMQLGGXKBS-UHFFFAOYSA-N
MW384.34 g/mol
LogP1.93
Rot. Bonds3

About 2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine

2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine (PubChem CID 130230615) has the molecular formula C14H11F3N6O2S and a molecular weight of 384.34 g/mol. Its IUPAC name is 2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine.

Molecular Properties

Compound Name2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine
PubChem CID130230615
Molecular FormulaC14H11F3N6O2S
Molecular Weight384.34 g/mol
Exact Mass384.06
IUPAC Name2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cc(N)ccn2)c1-c1nn[nH]n1
InChIInChI=1S/C14H11F3N6O2S/c1-26(24,25)12-9(14(15,16)17)3-2-8(10-6-7(18)4-5-19-10)11(12)13-20-22-23-21-13/h2-6H,1H3,(H2,18,19)(H,20,21,22,23)
InChIKeyWREUMMQLGGXKBS-UHFFFAOYSA-N
XLogP1.93
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine?
The IUPAC name of 2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine (CID 130230615) is 2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine.
What is the SMILES notation for 2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine?
The canonical SMILES for 2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine is CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cc(N)ccn2)c1-c1nn[nH]n1.
What is the InChIKey of 2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine?
The InChIKey is WREUMMQLGGXKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6O2S/c1-26(24,25)12-9(14(15,16)17)3-2-8(10-6-7(18)4-5-19-10)11(12)13-20-22-23-21-13/h2-6H,1H3,(H2,18,19)(H,20,21,22,23).
What are the key properties of 2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine?
2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine has a molecular weight of 384.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridin-4-amine is sourced from PubChem (CID 130230615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).