(2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine

C9H16N4 — CID 84718415

IUPAC(2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine
SMILESCCn1nc2c(n1)C(CN)CCC2
InChIInChI=1S/C9H16N4/c1-2-13-11-8-5-3-4-7(6-10)9(8)12-13/h7H,2-6,10H2,1H3
InChIKeyQAVVWELOSKBRAS-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.68
Rot. Bonds2

About (2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine

(2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine (PubChem CID 84718415) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine.

Molecular Properties

Compound Name(2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine
PubChem CID84718415
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name(2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine
SMILESCCn1nc2c(n1)C(CN)CCC2
InChIInChI=1S/C9H16N4/c1-2-13-11-8-5-3-4-7(6-10)9(8)12-13/h7H,2-6,10H2,1H3
InChIKeyQAVVWELOSKBRAS-UHFFFAOYSA-N
XLogP0.68
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine?
The IUPAC name of (2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine (CID 84718415) is (2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine.
What is the SMILES notation for (2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine?
The canonical SMILES for (2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine is CCn1nc2c(n1)C(CN)CCC2.
What is the InChIKey of (2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine?
The InChIKey is QAVVWELOSKBRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-2-13-11-8-5-3-4-7(6-10)9(8)12-13/h7H,2-6,10H2,1H3.
What are the key properties of (2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine?
(2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine has a molecular weight of 180.25 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine is sourced from PubChem (CID 84718415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).