3-(benzotriazol-1-yl)propan-1-amine

C9H12N4 — CID 4220188

IUPAC3-(benzotriazol-1-yl)propan-1-amine
SMILESNCCCn1nnc2ccccc21
InChIInChI=1S/C9H12N4/c10-6-3-7-13-9-5-2-1-4-8(9)11-12-13/h1-2,4-5H,3,6-7,10H2
InChIKeyYTTOVIWXZJVEQO-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.78
Rot. Bonds3

About 3-(benzotriazol-1-yl)propan-1-amine

3-(benzotriazol-1-yl)propan-1-amine (PubChem CID 4220188) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)propan-1-amine
PubChem CID4220188
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name3-(benzotriazol-1-yl)propan-1-amine
SMILESNCCCn1nnc2ccccc21
InChIInChI=1S/C9H12N4/c10-6-3-7-13-9-5-2-1-4-8(9)11-12-13/h1-2,4-5H,3,6-7,10H2
InChIKeyYTTOVIWXZJVEQO-UHFFFAOYSA-N
XLogP0.78
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-(3-chloropropyl)benzotriazole
CID 5243938
1-tridecylbenzotriazole
CID 21059042
silver 1-octylbenzotriazole
CID 19818350
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
acetic acid;1-octylbenzotriazole
CID 175150004
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
1-[3-(2-methylphenoxy)propyl]benzotriazole
CID 3161273
3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62563385

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)propan-1-amine?
The IUPAC name of 3-(benzotriazol-1-yl)propan-1-amine (CID 4220188) is 3-(benzotriazol-1-yl)propan-1-amine.
What is the SMILES notation for 3-(benzotriazol-1-yl)propan-1-amine?
The canonical SMILES for 3-(benzotriazol-1-yl)propan-1-amine is NCCCn1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)propan-1-amine?
The InChIKey is YTTOVIWXZJVEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c10-6-3-7-13-9-5-2-1-4-8(9)11-12-13/h1-2,4-5H,3,6-7,10H2.
What are the key properties of 3-(benzotriazol-1-yl)propan-1-amine?
3-(benzotriazol-1-yl)propan-1-amine has a molecular weight of 176.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)propan-1-amine is sourced from PubChem (CID 4220188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).