N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine

C12H13N7 — CID 103204246

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine
SMILESCC(Nc1nnc2ccccc2n1)c1nncn1C
InChIInChI=1S/C12H13N7/c1-8(11-17-13-7-19(11)2)14-12-15-9-5-3-4-6-10(9)16-18-12/h3-8H,1-2H3,(H,14,15,18)
InChIKeyRPIUKYJQOBXOIC-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.33
Rot. Bonds3

About N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine (PubChem CID 103204246) has the molecular formula C12H13N7 and a molecular weight of 255.28 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine
PubChem CID103204246
Molecular FormulaC12H13N7
Molecular Weight255.28 g/mol
Exact Mass255.12
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine
SMILESCC(Nc1nnc2ccccc2n1)c1nncn1C
InChIInChI=1S/C12H13N7/c1-8(11-17-13-7-19(11)2)14-12-15-9-5-3-4-6-10(9)16-18-12/h3-8H,1-2H3,(H,14,15,18)
InChIKeyRPIUKYJQOBXOIC-UHFFFAOYSA-N
XLogP1.33
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoxalin-2-amine
CID 164640206
4,6-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
CID 62117357
1-(1-methylbenzimidazol-2-yl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 43703094
N-(3-methylbutan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103204067
2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,5-diamine
CID 62118630
N-[1-(2-chlorophenyl)ethyl]-1,2,4-benzotriazin-3-amine
CID 103204195
N-[1-(4-aminophenyl)ethyl]-1,2,4-benzotriazin-3-amine
CID 103204777
6-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
CID 63586359
3-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 66276448
4-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
CID 112685187
N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103205096
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)pyridin-2-amine
CID 62118669

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine (CID 103204246) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine is CC(Nc1nnc2ccccc2n1)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine?
The InChIKey is RPIUKYJQOBXOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7/c1-8(11-17-13-7-19(11)2)14-12-15-9-5-3-4-6-10(9)16-18-12/h3-8H,1-2H3,(H,14,15,18).
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 255.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 103204246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).