4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline

C15H19ClN4 — CID 62722900

IUPAC4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(C2CCCCC2)nc1-c1cc(N)ccc1Cl
InChIInChI=1S/C15H19ClN4/c1-20-15(12-9-11(17)7-8-13(12)16)18-14(19-20)10-5-3-2-4-6-10/h7-10H,2-6,17H2,1H3
InChIKeyGJECJDCTXICHFO-UHFFFAOYSA-N
MW290.80 g/mol
LogP3.77
Rot. Bonds2

About 4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline

4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 62722900) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID62722900
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(C2CCCCC2)nc1-c1cc(N)ccc1Cl
InChIInChI=1S/C15H19ClN4/c1-20-15(12-9-11(17)7-8-13(12)16)18-14(19-20)10-5-3-2-4-6-10/h7-10H,2-6,17H2,1H3
InChIKeyGJECJDCTXICHFO-UHFFFAOYSA-N
XLogP3.77
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline (CID 62722900) is 4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline is Cn1nc(C2CCCCC2)nc1-c1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is GJECJDCTXICHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-20-15(12-9-11(17)7-8-13(12)16)18-14(19-20)10-5-3-2-4-6-10/h7-10H,2-6,17H2,1H3.
What are the key properties of 4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline?
4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 290.80 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 62722900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).