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

C16H14ClF3N6O2S — CID 140914175

IUPAC2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine
SMILESCCS(=O)(=O)c1cc(N)c(Cl)nc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C16H14ClF3N6O2S/c1-3-29(27,28)11-7-9(21)13(17)23-12(11)15-25-24-14(26(15)2)10-6-8(4-5-22-10)16(18,19)20/h4-7H,3,21H2,1-2H3
InChIKeyIDHRFFLPABXIPG-UHFFFAOYSA-N
MW446.84 g/mol
LogP2.99
Rot. Bonds4

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

2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine (PubChem CID 140914175) has the molecular formula C16H14ClF3N6O2S and a molecular weight of 446.84 g/mol. Its IUPAC name is 2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine.

Molecular Properties

Compound Name2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine
PubChem CID140914175
Molecular FormulaC16H14ClF3N6O2S
Molecular Weight446.84 g/mol
Exact Mass446.05
IUPAC Name2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine
SMILESCCS(=O)(=O)c1cc(N)c(Cl)nc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C16H14ClF3N6O2S/c1-3-29(27,28)11-7-9(21)13(17)23-12(11)15-25-24-14(26(15)2)10-6-8(4-5-22-10)16(18,19)20/h4-7H,3,21H2,1-2H3
InChIKeyIDHRFFLPABXIPG-UHFFFAOYSA-N
XLogP2.99
TPSA116.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.84
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine?
The IUPAC name of 2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine (CID 140914175) is 2-chloro-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 2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine?
The canonical SMILES for 2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine is CCS(=O)(=O)c1cc(N)c(Cl)nc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of 2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine?
The InChIKey is IDHRFFLPABXIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N6O2S/c1-3-29(27,28)11-7-9(21)13(17)23-12(11)15-25-24-14(26(15)2)10-6-8(4-5-22-10)16(18,19)20/h4-7H,3,21H2,1-2H3.
What are the key properties of 2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine?
2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine has a molecular weight of 446.84 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine is sourced from PubChem (CID 140914175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).