N-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine

C19H19F3N6O2S — CID 140914177

IUPACN-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine
SMILESCCS(=O)(=O)c1cc(NC2CC2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C19H19F3N6O2S/c1-3-31(29,30)15-9-13(25-12-4-5-12)10-24-16(15)18-27-26-17(28(18)2)14-8-11(6-7-23-14)19(20,21)22/h6-10,12,25H,3-5H2,1-2H3
InChIKeyRRNJRIPLOOVOOI-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.33
Rot. Bonds6

About N-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine

N-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine (PubChem CID 140914177) has the molecular formula C19H19F3N6O2S and a molecular weight of 452.46 g/mol. Its IUPAC name is N-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine
PubChem CID140914177
Molecular FormulaC19H19F3N6O2S
Molecular Weight452.46 g/mol
Exact Mass452.12
IUPAC NameN-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine
SMILESCCS(=O)(=O)c1cc(NC2CC2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C19H19F3N6O2S/c1-3-31(29,30)15-9-13(25-12-4-5-12)10-24-16(15)18-27-26-17(28(18)2)14-8-11(6-7-23-14)19(20,21)22/h6-10,12,25H,3-5H2,1-2H3
InChIKeyRRNJRIPLOOVOOI-UHFFFAOYSA-N
XLogP3.33
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine?
The IUPAC name of N-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine (CID 140914177) is N-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine.
What is the SMILES notation for N-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine?
The canonical SMILES for N-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine is CCS(=O)(=O)c1cc(NC2CC2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of N-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine?
The InChIKey is RRNJRIPLOOVOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2S/c1-3-31(29,30)15-9-13(25-12-4-5-12)10-24-16(15)18-27-26-17(28(18)2)14-8-11(6-7-23-14)19(20,21)22/h6-10,12,25H,3-5H2,1-2H3.
What are the key properties of N-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine?
N-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine has a molecular weight of 452.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine is sourced from PubChem (CID 140914177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).