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

C12H19ClN4 — CID 46230396

IUPAC3-(1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride
SMILESCl.NC12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C12H18N4.ClH/c13-11-2-9-1-10(3-11)5-12(4-9,6-11)16-8-14-7-15-16;/h7-10H,1-6,13H2;1H
InChIKeySWQKCWWDQWFURH-UHFFFAOYSA-N
MW254.76 g/mol
LogP1.71
Rot. Bonds1

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

3-(1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride (PubChem CID 46230396) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride
PubChem CID46230396
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC Name3-(1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride
SMILESCl.NC12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C12H18N4.ClH/c13-11-2-9-1-10(3-11)5-12(4-9,6-11)16-8-14-7-15-16;/h7-10H,1-6,13H2;1H
InChIKeySWQKCWWDQWFURH-UHFFFAOYSA-N
XLogP1.71
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.71
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)adamantan-1-amine;hydrochloride?
The IUPAC name of 3-(1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride (CID 46230396) is 3-(1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride is Cl.NC12CC3CC(C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride?
The InChIKey is SWQKCWWDQWFURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4.ClH/c13-11-2-9-1-10(3-11)5-12(4-9,6-11)16-8-14-7-15-16;/h7-10H,1-6,13H2;1H.
What are the key properties of 3-(1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride?
3-(1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride has a molecular weight of 254.76 g/mol, XLogP of 1.71, 1 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)adamantan-1-amine;hydrochloride is sourced from PubChem (CID 46230396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).