cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride

C8H16Cl2N4 — CID 165454679

IUPACcis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCCC[C@@H]1n1ccnn1
InChIInChI=1S/C8H14N4.2ClH/c9-7-3-1-2-4-8(7)12-6-5-10-11-12;;/h5-8H,1-4,9H2;2*1H/t7-,8+;;/m1../s1
InChIKeyANRNWVHVBJEQLU-YUZCMTBUSA-N
MW239.15 g/mol
LogP1.56
Rot. Bonds1

About cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride

cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride (PubChem CID 165454679) has the molecular formula C8H16Cl2N4 and a molecular weight of 239.15 g/mol. Its IUPAC name is cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride.

Molecular Properties

Compound Namecis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride
PubChem CID165454679
Molecular FormulaC8H16Cl2N4
Molecular Weight239.15 g/mol
Exact Mass238.08
IUPAC Namecis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCCC[C@@H]1n1ccnn1
InChIInChI=1S/C8H14N4.2ClH/c9-7-3-1-2-4-8(7)12-6-5-10-11-12;;/h5-8H,1-4,9H2;2*1H/t7-,8+;;/m1../s1
InChIKeyANRNWVHVBJEQLU-YUZCMTBUSA-N
XLogP1.56
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-2-pyrazol-1-ylcyclopentan-1-amine;trans-(1R,2R)-2-pyrazol-1-ylcyclopentan-1-amine;dihydrochloride
CID 126854443
2-pyrazol-1-ylcyclopentan-1-amine
CID 16783918
trans-(1R,2R)-2-(1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 94388428
3-(triazol-1-yl)cyclobutan-1-one
CID 166000028
cis-(1S,2R)-2-(1,2,4-triazol-4-yl)cyclopentan-1-amine
CID 178191125
2-(4-methylpyrazol-1-yl)cycloheptan-1-amine
CID 60873668
2-(4-bromopyrazol-1-yl)cyclopentan-1-amine;hydrochloride
CID 167994610
(3S,4S)-4-(triazol-1-yl)pyrrolidin-3-ol
CID 45083067
cis-(1R,2S)-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrochloride
CID 66680564
1-pyrrolidin-3-yltriazole;hydrochloride
CID 19005943
5-methyl-4-(triazol-1-yl)piperidin-3-amine
CID 144668487
(3S)-3-(triazol-1-yl)piperidine
CID 86332249

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride?
The IUPAC name of cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride (CID 165454679) is cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride.
What is the SMILES notation for cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride?
The canonical SMILES for cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride is Cl.Cl.N[C@@H]1CCCC[C@@H]1n1ccnn1.
What is the InChIKey of cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride?
The InChIKey is ANRNWVHVBJEQLU-YUZCMTBUSA-N. The full InChI is InChI=1S/C8H14N4.2ClH/c9-7-3-1-2-4-8(7)12-6-5-10-11-12;;/h5-8H,1-4,9H2;2*1H/t7-,8+;;/m1../s1.
What are the key properties of cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride?
cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride has a molecular weight of 239.15 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(triazol-1-yl)cyclohexan-1-amine;dihydrochloride is sourced from PubChem (CID 165454679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).