3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole

C12H21N3 — CID 114459441

IUPAC3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1CC1CCCCCC1
InChIInChI=1S/C12H21N3/c1-2-15-10-13-14-12(15)9-11-7-5-3-4-6-8-11/h10-11H,2-9H2,1H3
InChIKeyKWPURSDDCQNNDU-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.81
Rot. Bonds3

About 3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole

3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole (PubChem CID 114459441) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole
PubChem CID114459441
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1CC1CCCCCC1
InChIInChI=1S/C12H21N3/c1-2-15-10-13-14-12(15)9-11-7-5-3-4-6-8-11/h10-11H,2-9H2,1H3
InChIKeyKWPURSDDCQNNDU-UHFFFAOYSA-N
XLogP2.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole (CID 114459441) is 3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole is CCn1cnnc1CC1CCCCCC1.
What is the InChIKey of 3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole?
The InChIKey is KWPURSDDCQNNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-2-15-10-13-14-12(15)9-11-7-5-3-4-6-8-11/h10-11H,2-9H2,1H3.
What are the key properties of 3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole?
3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole has a molecular weight of 207.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 114459441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).