2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol

C14H12N4O — CID 103204536

IUPAC2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol
SMILESOc1ccccc1CNc1nnc2ccccc2n1
InChIInChI=1S/C14H12N4O/c19-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-18-14/h1-8,19H,9H2,(H,15,16,18)
InChIKeyQEJHBVFMQKLNJY-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.34
Rot. Bonds3

About 2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol

2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol (PubChem CID 103204536) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol
PubChem CID103204536
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol
SMILESOc1ccccc1CNc1nnc2ccccc2n1
InChIInChI=1S/C14H12N4O/c19-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-18-14/h1-8,19H,9H2,(H,15,16,18)
InChIKeyQEJHBVFMQKLNJY-UHFFFAOYSA-N
XLogP2.34
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-ethylphenyl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204340
N-[(2-methoxy-3-pyridinyl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204100
N-[(5-amino-1H-pyrazol-4-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204731
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-1,2,4-benzotriazin-3-amine
CID 103203893
N-[2-(2-methoxyphenyl)ethyl]-1,2,4-benzotriazin-3-amine
CID 106261896
N-[(5-ethylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 106013235
N-[(4-propan-2-ylphenyl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204232
N-but-3-enyl-1,2,4-benzotriazin-3-amine
CID 103204487
N-(2,3-dimethylbutyl)-1,2,4-benzotriazin-3-amine
CID 103204337
methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate
CID 103204118
N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204399
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 114184263

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol?
The IUPAC name of 2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol (CID 103204536) is 2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol.
What is the SMILES notation for 2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol?
The canonical SMILES for 2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol is Oc1ccccc1CNc1nnc2ccccc2n1.
What is the InChIKey of 2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol?
The InChIKey is QEJHBVFMQKLNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c19-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-18-14/h1-8,19H,9H2,(H,15,16,18).
What are the key properties of 2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol?
2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol has a molecular weight of 252.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol is sourced from PubChem (CID 103204536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).