3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole

C10H16ClN3 — CID 65390752

IUPAC3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole
SMILESCCC1CCC(c2nc(Cl)n[nH]2)CC1
InChIInChI=1S/C10H16ClN3/c1-2-7-3-5-8(6-4-7)9-12-10(11)14-13-9/h7-8H,2-6H2,1H3,(H,12,13,14)
InChIKeyNISDJEQYVYNAEC-UHFFFAOYSA-N
MW213.71 g/mol
LogP3.14
Rot. Bonds2

About 3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole

3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole (PubChem CID 65390752) has the molecular formula C10H16ClN3 and a molecular weight of 213.71 g/mol. Its IUPAC name is 3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole
PubChem CID65390752
Molecular FormulaC10H16ClN3
Molecular Weight213.71 g/mol
Exact Mass213.10
IUPAC Name3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole
SMILESCCC1CCC(c2nc(Cl)n[nH]2)CC1
InChIInChI=1S/C10H16ClN3/c1-2-7-3-5-8(6-4-7)9-12-10(11)14-13-9/h7-8H,2-6H2,1H3,(H,12,13,14)
InChIKeyNISDJEQYVYNAEC-UHFFFAOYSA-N
XLogP3.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-1H-1,2,4-triazol-5-amine
CID 3162005
5-Cyclohexylmethyl-1H-[1,2,4]triazol-3-ylamine
CID 5204120
3,5-dicyclohexyl-1H-1,2,4-triazole
CID 61337945
5-(4-butylcyclohexyl)-1H-1,2,4-triazol-3-amine
CID 18811364
5-Heptyl-1H-1,2,4-triazol-3-amine monohydrochloride
CID 11970966
5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 142797788
3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole
CID 146376894
5-(3-fluorocyclohexyl)-1H-1,2,4-triazol-3-amine
CID 166140708
5-(difluoromethyl)-3-dodecan-6-yl-1H-1,2,4-triazole
CID 169624953
3-(trifluoromethyl)-5-undecan-6-yl-1H-1,2,4-triazole
CID 169624955
5-tridecan-6-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 169625275
5-(difluoromethyl)-3-heptan-3-yl-1H-1,2,4-triazole
CID 169625280

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole?
The IUPAC name of 3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole (CID 65390752) is 3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole is CCC1CCC(c2nc(Cl)n[nH]2)CC1.
What is the InChIKey of 3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole?
The InChIKey is NISDJEQYVYNAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3/c1-2-7-3-5-8(6-4-7)9-12-10(11)14-13-9/h7-8H,2-6H2,1H3,(H,12,13,14).
What are the key properties of 3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole?
3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole has a molecular weight of 213.71 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-ethylcyclohexyl)-1H-1,2,4-triazole is sourced from PubChem (CID 65390752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).