5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole

C12H20ClN3O — CID 116782491

IUPAC5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole
SMILESCCOC1(c2n[nH]c(CCl)n2)CCCCCC1
InChIInChI=1S/C12H20ClN3O/c1-2-17-12(7-5-3-4-6-8-12)11-14-10(9-13)15-16-11/h2-9H2,1H3,(H,14,15,16)
InChIKeyNWZXGUFVNAHJBD-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.13
Rot. Bonds4

About 5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole

5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole (PubChem CID 116782491) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole
PubChem CID116782491
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole
SMILESCCOC1(c2n[nH]c(CCl)n2)CCCCCC1
InChIInChI=1S/C12H20ClN3O/c1-2-17-12(7-5-3-4-6-8-12)11-14-10(9-13)15-16-11/h2-9H2,1H3,(H,14,15,16)
InChIKeyNWZXGUFVNAHJBD-UHFFFAOYSA-N
XLogP3.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile
CID 116782128
[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 116779554
4-chloro-2-(1-ethoxycyclohexyl)-6-methylpyrimidine
CID 116745682
4-chloro-2-(1-ethoxycyclohexyl)-6-propylpyrimidine
CID 116745703
4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine
CID 116745718
4-chloro-2-(1-ethoxycyclopentyl)-6-(2-methylpropyl)pyrimidine
CID 116746376
4-chloro-2-(1-ethoxycycloheptyl)-5-ethyl-6-methylpyrimidine
CID 116745802
4,6-dichloro-2-(1-ethoxycyclopentyl)-5-propan-2-ylpyrimidine
CID 116746016
4-chloro-2-(1-ethoxycyclohexyl)-5-iodopyrimidine
CID 116746306
2-(1-ethoxycycloheptyl)-4-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740756
6-cyclopropyl-2-(1-ethoxycycloheptyl)pyrimidin-4-amine
CID 116776273
4-(1-ethoxycycloheptyl)-6-propan-2-yl-1,3,5-triazin-2-amine
CID 116781933

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole (CID 116782491) is 5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole is CCOC1(c2n[nH]c(CCl)n2)CCCCCC1.
What is the InChIKey of 5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole?
The InChIKey is NWZXGUFVNAHJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-2-17-12(7-5-3-4-6-8-12)11-14-10(9-13)15-16-11/h2-9H2,1H3,(H,14,15,16).
What are the key properties of 5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole?
5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole has a molecular weight of 257.76 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole is sourced from PubChem (CID 116782491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).