cis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine

C9H16N4 — CID 88989712

IUPACcis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
SMILESCC1C[C@H](N)C[C@H](n2cnnc2)C1
InChIInChI=1S/C9H16N4/c1-7-2-8(10)4-9(3-7)13-5-11-12-6-13/h5-9H,2-4,10H2,1H3/t7?,8-,9+/m0/s1
InChIKeyWKHALLNTXXJVAU-SXNZSPLWSA-N
MW180.25 g/mol
LogP0.97
Rot. Bonds1

About cis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine

cis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine (PubChem CID 88989712) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is cis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
PubChem CID88989712
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Namecis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
SMILESCC1C[C@H](N)C[C@H](n2cnnc2)C1
InChIInChI=1S/C9H16N4/c1-7-2-8(10)4-9(3-7)13-5-11-12-6-13/h5-9H,2-4,10H2,1H3/t7?,8-,9+/m0/s1
InChIKeyWKHALLNTXXJVAU-SXNZSPLWSA-N
XLogP0.97
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine?
The IUPAC name of cis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine (CID 88989712) is cis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine?
The canonical SMILES for cis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine is CC1C[C@H](N)C[C@H](n2cnnc2)C1.
What is the InChIKey of cis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine?
The InChIKey is WKHALLNTXXJVAU-SXNZSPLWSA-N. The full InChI is InChI=1S/C9H16N4/c1-7-2-8(10)4-9(3-7)13-5-11-12-6-13/h5-9H,2-4,10H2,1H3/t7?,8-,9+/m0/s1.
What are the key properties of cis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine?
cis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine has a molecular weight of 180.25 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,5R)-3-methyl-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine is sourced from PubChem (CID 88989712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).