3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine

C11H17N5 — CID 123720499

IUPAC3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCC2=CCCCC=C2)n[nH]1
InChIInChI=1S/C11H17N5/c12-10-14-11(16-15-10)13-8-7-9-5-3-1-2-4-6-9/h3,5-6H,1-2,4,7-8H2,(H4,12,13,14,15,16)
InChIKeyYEYMDTCXJYFCHQ-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.86
Rot. Bonds4

About 3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 123720499) has the molecular formula C11H17N5 and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID123720499
Molecular FormulaC11H17N5
Molecular Weight219.29 g/mol
Exact Mass219.15
IUPAC Name3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCC2=CCCCC=C2)n[nH]1
InChIInChI=1S/C11H17N5/c12-10-14-11(16-15-10)13-8-7-9-5-3-1-2-4-6-9/h3,5-6H,1-2,4,7-8H2,(H4,12,13,14,15,16)
InChIKeyYEYMDTCXJYFCHQ-UHFFFAOYSA-N
XLogP1.86
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N,5-N-dimethyl-3-N-[2-(4-methyl-5-methylidenecyclopenta-1,3-dien-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 123224260
cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium
CID 123965054
3-N-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole-3,5-diamine
CID 140232645
5-N-(3-cyclohepta-1,3,5-trien-1-ylpropyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine
CID 145606810
3-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 145606823
5-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 163556830
3-N-cyclohex-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine
CID 66275399
3-N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 66276265
3-N-[2-(cyclopenten-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 106174357
3-N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-3,5-diamine
CID 116038200
3-N-cyclopent-3-en-1-yl-1H-1,2,4-triazole-3,5-diamine
CID 116121906
3-N-(cyclohex-3-en-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 130596868

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine (CID 123720499) is 3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCCC2=CCCCC=C2)n[nH]1.
What is the InChIKey of 3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is YEYMDTCXJYFCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5/c12-10-14-11(16-15-10)13-8-7-9-5-3-1-2-4-6-9/h3,5-6H,1-2,4,7-8H2,(H4,12,13,14,15,16).
What are the key properties of 3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 219.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 123720499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).