cis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine

C15H18Cl2N4 — CID 131915218

IUPACcis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine
SMILESN[C@H]1CCC[C@@H](c2n[nH]c(Cc3c(Cl)cccc3Cl)n2)C1
InChIInChI=1S/C15H18Cl2N4/c16-12-5-2-6-13(17)11(12)8-14-19-15(21-20-14)9-3-1-4-10(18)7-9/h2,5-6,9-10H,1,3-4,7-8,18H2,(H,19,20,21)/t9-,10+/m1/s1
InChIKeyZOBWKIWNUPDOMU-ZJUUUORDSA-N
MW325.24 g/mol
LogP3.69
Rot. Bonds3

About cis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine

cis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine (PubChem CID 131915218) has the molecular formula C15H18Cl2N4 and a molecular weight of 325.24 g/mol. Its IUPAC name is cis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine
PubChem CID131915218
Molecular FormulaC15H18Cl2N4
Molecular Weight325.24 g/mol
Exact Mass324.09
IUPAC Namecis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine
SMILESN[C@H]1CCC[C@@H](c2n[nH]c(Cc3c(Cl)cccc3Cl)n2)C1
InChIInChI=1S/C15H18Cl2N4/c16-12-5-2-6-13(17)11(12)8-14-19-15(21-20-14)9-3-1-4-10(18)7-9/h2,5-6,9-10H,1,3-4,7-8,18H2,(H,19,20,21)/t9-,10+/m1/s1
InChIKeyZOBWKIWNUPDOMU-ZJUUUORDSA-N
XLogP3.69
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The IUPAC name of cis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine (CID 131915218) is cis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine is N[C@H]1CCC[C@@H](c2n[nH]c(Cc3c(Cl)cccc3Cl)n2)C1.
What is the InChIKey of cis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The InChIKey is ZOBWKIWNUPDOMU-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H18Cl2N4/c16-12-5-2-6-13(17)11(12)8-14-19-15(21-20-14)9-3-1-4-10(18)7-9/h2,5-6,9-10H,1,3-4,7-8,18H2,(H,19,20,21)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine?
cis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine has a molecular weight of 325.24 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[5-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]cyclohexan-1-amine is sourced from PubChem (CID 131915218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).