5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole

C32H48N6 — CID 118529411

IUPAC5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
SMILESCCCCCC1CCC(c2nc(-c3cccc(-c4n[nH]c(C5CCC(CCCCC)CC5)n4)c3)n[nH]2)CC1
InChIInChI=1S/C32H48N6/c1-3-5-7-10-23-14-18-25(19-15-23)29-33-31(37-35-29)27-12-9-13-28(22-27)32-34-30(36-38-32)26-20-16-24(17-21-26)11-8-6-4-2/h9,12-13,22-26H,3-8,10-11,14-21H2,1-2H3,(H,33,35,37)(H,34,36,38)
InChIKeyIPLBWRSBFKXWSM-UHFFFAOYSA-N
MW516.78 g/mol
LogP8.97
Rot. Bonds12

About 5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole

5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole (PubChem CID 118529411) has the molecular formula C32H48N6 and a molecular weight of 516.78 g/mol. Its IUPAC name is 5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
PubChem CID118529411
Molecular FormulaC32H48N6
Molecular Weight516.78 g/mol
Exact Mass516.39
IUPAC Name5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
SMILESCCCCCC1CCC(c2nc(-c3cccc(-c4n[nH]c(C5CCC(CCCCC)CC5)n4)c3)n[nH]2)CC1
InChIInChI=1S/C32H48N6/c1-3-5-7-10-23-14-18-25(19-15-23)29-33-31(37-35-29)27-12-9-13-28(22-27)32-34-30(36-38-32)26-20-16-24(17-21-26)11-8-6-4-2/h9,12-13,22-26H,3-8,10-11,14-21H2,1-2H3,(H,33,35,37)(H,34,36,38)
InChIKeyIPLBWRSBFKXWSM-UHFFFAOYSA-N
XLogP8.97
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.78
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-tert-butylphenyl)-5-cyclopropyl-1H-1,2,4-triazole
CID 169291660
5-(4-butylcyclohexyl)-1H-1,2,4-triazol-3-amine
CID 18811364
5-(4-butylcyclohexyl)-3-cyclopropyl-1H-1,2,4-triazole
CID 61338878
3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487005
5-cyclohexyl-3-(3-iodophenyl)-1H-1,2,4-triazole
CID 63548333
3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole
CID 61337346
5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole
CID 169210060
2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 67590527
N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide
CID 119763580
2-(4-pentylcyclohexyl)bicyclo[3.1.0]hexa-1,3,5-triene
CID 174774005
3-(3-bromo-4-methylphenyl)-5-cyclopropyl-1H-1,2,4-triazole
CID 81471748
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109

Frequently Asked Questions

What is the IUPAC name of 5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole (CID 118529411) is 5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole is CCCCCC1CCC(c2nc(-c3cccc(-c4n[nH]c(C5CCC(CCCCC)CC5)n4)c3)n[nH]2)CC1.
What is the InChIKey of 5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole?
The InChIKey is IPLBWRSBFKXWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6/c1-3-5-7-10-23-14-18-25(19-15-23)29-33-31(37-35-29)27-12-9-13-28(22-27)32-34-30(36-38-32)26-20-16-24(17-21-26)11-8-6-4-2/h9,12-13,22-26H,3-8,10-11,14-21H2,1-2H3,(H,33,35,37)(H,34,36,38).
What are the key properties of 5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole?
5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole has a molecular weight of 516.78 g/mol, XLogP of 8.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 118529411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).