N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine

C16H17ClF3N5 — CID 112942700

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
SMILESCC1CCN(c2cnnc(Nc3cc(C(F)(F)F)ccc3Cl)n2)CC1
InChIInChI=1S/C16H17ClF3N5/c1-10-4-6-25(7-5-10)14-9-21-24-15(23-14)22-13-8-11(16(18,19)20)2-3-12(13)17/h2-3,8-10H,4-7H2,1H3,(H,22,23,24)
InChIKeyIHBUJWPDBPCKEL-UHFFFAOYSA-N
MW371.79 g/mol
LogP4.52
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine

N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine (PubChem CID 112942700) has the molecular formula C16H17ClF3N5 and a molecular weight of 371.79 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
PubChem CID112942700
Molecular FormulaC16H17ClF3N5
Molecular Weight371.79 g/mol
Exact Mass371.11
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
SMILESCC1CCN(c2cnnc(Nc3cc(C(F)(F)F)ccc3Cl)n2)CC1
InChIInChI=1S/C16H17ClF3N5/c1-10-4-6-25(7-5-10)14-9-21-24-15(23-14)22-13-8-11(16(18,19)20)2-3-12(13)17/h2-3,8-10H,4-7H2,1H3,(H,22,23,24)
InChIKeyIHBUJWPDBPCKEL-UHFFFAOYSA-N
XLogP4.52
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine (CID 112942700) is N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine is CC1CCN(c2cnnc(Nc3cc(C(F)(F)F)ccc3Cl)n2)CC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine?
The InChIKey is IHBUJWPDBPCKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5/c1-10-4-6-25(7-5-10)14-9-21-24-15(23-14)22-13-8-11(16(18,19)20)2-3-12(13)17/h2-3,8-10H,4-7H2,1H3,(H,22,23,24).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine has a molecular weight of 371.79 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112942700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).