4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole

C16H25N5 — CID 51354302

IUPAC4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole
SMILESc1ncc(CCCCn2cc(CC3CCCCC3)nn2)[nH]1
InChIInChI=1S/C16H25N5/c1-2-6-14(7-3-1)10-16-12-21(20-19-16)9-5-4-8-15-11-17-13-18-15/h11-14H,1-10H2,(H,17,18)
InChIKeyKTBGOCBJUUOAMQ-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.15
Rot. Bonds7

About 4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole

4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole (PubChem CID 51354302) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole
PubChem CID51354302
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC Name4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole
SMILESc1ncc(CCCCn2cc(CC3CCCCC3)nn2)[nH]1
InChIInChI=1S/C16H25N5/c1-2-6-14(7-3-1)10-16-12-21(20-19-16)9-5-4-8-15-11-17-13-18-15/h11-14H,1-10H2,(H,17,18)
InChIKeyKTBGOCBJUUOAMQ-UHFFFAOYSA-N
XLogP3.15
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole?
The IUPAC name of 4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole (CID 51354302) is 4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole.
What is the SMILES notation for 4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole?
The canonical SMILES for 4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole is c1ncc(CCCCn2cc(CC3CCCCC3)nn2)[nH]1.
What is the InChIKey of 4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole?
The InChIKey is KTBGOCBJUUOAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-2-6-14(7-3-1)10-16-12-21(20-19-16)9-5-4-8-15-11-17-13-18-15/h11-14H,1-10H2,(H,17,18).
What are the key properties of 4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole?
4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole has a molecular weight of 287.41 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-1-[4-(1H-imidazol-5-yl)butyl]triazole is sourced from PubChem (CID 51354302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).