3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride

C8H15ClN4 — CID 174778847

IUPAC3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride
SMILESCCCC(=CCN)n1cncn1.Cl
InChIInChI=1S/C8H14N4.ClH/c1-2-3-8(4-5-9)12-7-10-6-11-12;/h4,6-7H,2-3,5,9H2,1H3;1H
InChIKeyIFBBNPGMQQYTQT-UHFFFAOYSA-N
MW202.69 g/mol
LogP1.30
Rot. Bonds4

About 3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride

3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride (PubChem CID 174778847) has the molecular formula C8H15ClN4 and a molecular weight of 202.69 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride
PubChem CID174778847
Molecular FormulaC8H15ClN4
Molecular Weight202.69 g/mol
Exact Mass202.10
IUPAC Name3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride
SMILESCCCC(=CCN)n1cncn1.Cl
InChIInChI=1S/C8H14N4.ClH/c1-2-3-8(4-5-9)12-7-10-6-11-12;/h4,6-7H,2-3,5,9H2,1H3;1H
InChIKeyIFBBNPGMQQYTQT-UHFFFAOYSA-N
XLogP1.30
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.69
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride?
The IUPAC name of 3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride (CID 174778847) is 3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride is CCCC(=CCN)n1cncn1.Cl.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride?
The InChIKey is IFBBNPGMQQYTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4.ClH/c1-2-3-8(4-5-9)12-7-10-6-11-12;/h4,6-7H,2-3,5,9H2,1H3;1H.
What are the key properties of 3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride?
3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride has a molecular weight of 202.69 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)hex-2-en-1-amine;hydrochloride is sourced from PubChem (CID 174778847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).