N-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine

C18H16N6 — CID 122481955

IUPACN-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine
SMILESC[C@@H](Nc1nnc2cc(-c3cn[nH]c3)ccc2n1)c1ccccc1
InChIInChI=1S/C18H16N6/c1-12(13-5-3-2-4-6-13)21-18-22-16-8-7-14(9-17(16)23-24-18)15-10-19-20-11-15/h2-12H,1H3,(H,19,20)(H,21,22,24)/t12-/m1/s1
InChIKeyYTJCHOWLBATTBZ-GFCCVEGCSA-N
MW316.37 g/mol
LogP3.59
Rot. Bonds4

About N-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine

N-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine (PubChem CID 122481955) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine
PubChem CID122481955
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC NameN-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine
SMILESC[C@@H](Nc1nnc2cc(-c3cn[nH]c3)ccc2n1)c1ccccc1
InChIInChI=1S/C18H16N6/c1-12(13-5-3-2-4-6-13)21-18-22-16-8-7-14(9-17(16)23-24-18)15-10-19-20-11-15/h2-12H,1H3,(H,19,20)(H,21,22,24)/t12-/m1/s1
InChIKeyYTJCHOWLBATTBZ-GFCCVEGCSA-N
XLogP3.59
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine (CID 122481955) is N-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine is C[C@@H](Nc1nnc2cc(-c3cn[nH]c3)ccc2n1)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine?
The InChIKey is YTJCHOWLBATTBZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16N6/c1-12(13-5-3-2-4-6-13)21-18-22-16-8-7-14(9-17(16)23-24-18)15-10-19-20-11-15/h2-12H,1H3,(H,19,20)(H,21,22,24)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine?
N-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine has a molecular weight of 316.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-7-(1H-pyrazol-4-yl)-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 122481955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).