(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine

C16H21ClFN5 — CID 67313708

IUPAC(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine
SMILESCC1=NN=C(N2CCC[C@@H](N)C2)N(Cc2cc(F)ccc2Cl)C1
InChIInChI=1S/C16H21ClFN5/c1-11-8-23(9-12-7-13(18)4-5-15(12)17)16(21-20-11)22-6-2-3-14(19)10-22/h4-5,7,14H,2-3,6,8-10,19H2,1H3/t14-/m1/s1
InChIKeyKNSYOJBZHYNDCO-CQSZACIVSA-N
MW337.83 g/mol
LogP2.45
Rot. Bonds2

About (3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine

(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine (PubChem CID 67313708) has the molecular formula C16H21ClFN5 and a molecular weight of 337.83 g/mol. Its IUPAC name is (3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine
PubChem CID67313708
Molecular FormulaC16H21ClFN5
Molecular Weight337.83 g/mol
Exact Mass337.15
IUPAC Name(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine
SMILESCC1=NN=C(N2CCC[C@@H](N)C2)N(Cc2cc(F)ccc2Cl)C1
InChIInChI=1S/C16H21ClFN5/c1-11-8-23(9-12-7-13(18)4-5-15(12)17)16(21-20-11)22-6-2-3-14(19)10-22/h4-5,7,14H,2-3,6,8-10,19H2,1H3/t14-/m1/s1
InChIKeyKNSYOJBZHYNDCO-CQSZACIVSA-N
XLogP2.45
TPSA57.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine?
The IUPAC name of (3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine (CID 67313708) is (3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine.
What is the SMILES notation for (3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine?
The canonical SMILES for (3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine is CC1=NN=C(N2CCC[C@@H](N)C2)N(Cc2cc(F)ccc2Cl)C1.
What is the InChIKey of (3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine?
The InChIKey is KNSYOJBZHYNDCO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21ClFN5/c1-11-8-23(9-12-7-13(18)4-5-15(12)17)16(21-20-11)22-6-2-3-14(19)10-22/h4-5,7,14H,2-3,6,8-10,19H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine?
(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine has a molecular weight of 337.83 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine is sourced from PubChem (CID 67313708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).