3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile

C16H13N5 — CID 68982929

IUPAC3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1cc2nnc(N)nc2cc1C
InChIInChI=1S/C16H13N5/c1-9-3-4-11(8-17)6-12(9)13-7-15-14(5-10(13)2)19-16(18)21-20-15/h3-7H,1-2H3,(H2,18,19,21)
InChIKeyGRDPHKKHQKRBQN-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.76
Rot. Bonds1

About 3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile

3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile (PubChem CID 68982929) has the molecular formula C16H13N5 and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile
PubChem CID68982929
Molecular FormulaC16H13N5
Molecular Weight275.32 g/mol
Exact Mass275.12
IUPAC Name3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1cc2nnc(N)nc2cc1C
InChIInChI=1S/C16H13N5/c1-9-3-4-11(8-17)6-12(9)13-7-15-14(5-10(13)2)19-16(18)21-20-15/h3-7H,1-2H3,(H2,18,19,21)
InChIKeyGRDPHKKHQKRBQN-UHFFFAOYSA-N
XLogP2.76
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile?
The IUPAC name of 3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile (CID 68982929) is 3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile?
The canonical SMILES for 3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1-c1cc2nnc(N)nc2cc1C.
What is the InChIKey of 3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile?
The InChIKey is GRDPHKKHQKRBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5/c1-9-3-4-11(8-17)6-12(9)13-7-15-14(5-10(13)2)19-16(18)21-20-15/h3-7H,1-2H3,(H2,18,19,21).
What are the key properties of 3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile?
3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile has a molecular weight of 275.32 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-6-methyl-1,2,4-benzotriazin-7-yl)-4-methylbenzonitrile is sourced from PubChem (CID 68982929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).