1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole

C13H23N3 — CID 59088664

IUPAC1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole
SMILESCC(C)C1CCCCCC1Cn1cncn1
InChIInChI=1S/C13H23N3/c1-11(2)13-7-5-3-4-6-12(13)8-16-10-14-9-15-16/h9-13H,3-8H2,1-2H3
InChIKeyMEOPTSUBYINTQS-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.13
Rot. Bonds3

About 1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole

1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole (PubChem CID 59088664) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole
PubChem CID59088664
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole
SMILESCC(C)C1CCCCCC1Cn1cncn1
InChIInChI=1S/C13H23N3/c1-11(2)13-7-5-3-4-6-12(13)8-16-10-14-9-15-16/h9-13H,3-8H2,1-2H3
InChIKeyMEOPTSUBYINTQS-UHFFFAOYSA-N
XLogP3.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole (CID 59088664) is 1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole is CC(C)C1CCCCCC1Cn1cncn1.
What is the InChIKey of 1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole?
The InChIKey is MEOPTSUBYINTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-11(2)13-7-5-3-4-6-12(13)8-16-10-14-9-15-16/h9-13H,3-8H2,1-2H3.
What are the key properties of 1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole?
1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole has a molecular weight of 221.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 59088664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).