1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine

C14H17ClN4 — CID 46949848

IUPAC1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine
SMILESNC1(c2cn(-c3cccc(Cl)c3)nn2)CCCCC1
InChIInChI=1S/C14H17ClN4/c15-11-5-4-6-12(9-11)19-10-13(17-18-19)14(16)7-2-1-3-8-14/h4-6,9-10H,1-3,7-8,16H2
InChIKeyBKYCEFRMWVVZEI-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.04
Rot. Bonds2

About 1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine

1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine (PubChem CID 46949848) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine
PubChem CID46949848
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine
SMILESNC1(c2cn(-c3cccc(Cl)c3)nn2)CCCCC1
InChIInChI=1S/C14H17ClN4/c15-11-5-4-6-12(9-11)19-10-13(17-18-19)14(16)7-2-1-3-8-14/h4-6,9-10H,1-3,7-8,16H2
InChIKeyBKYCEFRMWVVZEI-UHFFFAOYSA-N
XLogP3.04
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine?
The IUPAC name of 1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine (CID 46949848) is 1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine?
The canonical SMILES for 1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine is NC1(c2cn(-c3cccc(Cl)c3)nn2)CCCCC1.
What is the InChIKey of 1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine?
The InChIKey is BKYCEFRMWVVZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c15-11-5-4-6-12(9-11)19-10-13(17-18-19)14(16)7-2-1-3-8-14/h4-6,9-10H,1-3,7-8,16H2.
What are the key properties of 1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine?
1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine has a molecular weight of 276.77 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)triazol-4-yl]cyclohexan-1-amine is sourced from PubChem (CID 46949848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).