3,5-dicyclohexyl-1H-1,2,4-triazole

C14H23N3 — CID 61337945

IUPAC3,5-dicyclohexyl-1H-1,2,4-triazole
SMILESC1CCC(c2n[nH]c(C3CCCCC3)n2)CC1
InChIInChI=1S/C14H23N3/c1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,16,17)
InChIKeyMXTXPADTRWAHQO-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.90
Rot. Bonds2

About 3,5-dicyclohexyl-1H-1,2,4-triazole

3,5-dicyclohexyl-1H-1,2,4-triazole (PubChem CID 61337945) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3,5-dicyclohexyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dicyclohexyl-1H-1,2,4-triazole
PubChem CID61337945
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3,5-dicyclohexyl-1H-1,2,4-triazole
SMILESC1CCC(c2n[nH]c(C3CCCCC3)n2)CC1
InChIInChI=1S/C14H23N3/c1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,16,17)
InChIKeyMXTXPADTRWAHQO-UHFFFAOYSA-N
XLogP3.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dicyclohexyl-1H-1,2,4-triazole?
The IUPAC name of 3,5-dicyclohexyl-1H-1,2,4-triazole (CID 61337945) is 3,5-dicyclohexyl-1H-1,2,4-triazole.
What is the SMILES notation for 3,5-dicyclohexyl-1H-1,2,4-triazole?
The canonical SMILES for 3,5-dicyclohexyl-1H-1,2,4-triazole is C1CCC(c2n[nH]c(C3CCCCC3)n2)CC1.
What is the InChIKey of 3,5-dicyclohexyl-1H-1,2,4-triazole?
The InChIKey is MXTXPADTRWAHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,16,17).
What are the key properties of 3,5-dicyclohexyl-1H-1,2,4-triazole?
3,5-dicyclohexyl-1H-1,2,4-triazole has a molecular weight of 233.36 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dicyclohexyl-1H-1,2,4-triazole is sourced from PubChem (CID 61337945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).