2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen

C11H21N3 — CID 144662329

IUPAC2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen
SMILESC1=Cc2n[nH]nc2C=CC1.CC.CC.[H][H]
InChIInChI=1S/C7H7N3.2C2H6.H2/c1-2-4-6-7(5-3-1)9-10-8-6;2*1-2;/h2-5H,1H2,(H,8,9,10);2*1-2H3;1H
InChIKeyKVSHQKFKNOHAIZ-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.53
Rot. Bonds

About 2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen

2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen (PubChem CID 144662329) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen.

Molecular Properties

Compound Name2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen
PubChem CID144662329
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen
SMILESC1=Cc2n[nH]nc2C=CC1.CC.CC.[H][H]
InChIInChI=1S/C7H7N3.2C2H6.H2/c1-2-4-6-7(5-3-1)9-10-8-6;2*1-2;/h2-5H,1H2,(H,8,9,10);2*1-2H3;1H
InChIKeyKVSHQKFKNOHAIZ-UHFFFAOYSA-N
XLogP3.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 163530378
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4-ethenyl-1-fluoro-5-[(Z)-prop-1-enyl]triazole
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Silver 2,4-dihydrobenzotriazol-4-ide
CID 54723816
4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]triazole
CID 68267071
4-ethenyl-5-methyl-2H-triazole
CID 70559948
(4Z,6Z,8Z)-2H-cycloocta[d]triazole
CID 87781155
4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole
CID 89181113
4-methyl-5-[(Z)-prop-1-enyl]-2H-triazole
CID 89360125
6,6-Dimethylcyclohepta[d]triazol-3-amine
CID 123777765
4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole
CID 129046086

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen?
The IUPAC name of 2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen (CID 144662329) is 2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen.
What is the SMILES notation for 2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen?
The canonical SMILES for 2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen is C1=Cc2n[nH]nc2C=CC1.CC.CC.[H][H].
What is the InChIKey of 2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen?
The InChIKey is KVSHQKFKNOHAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3.2C2H6.H2/c1-2-4-6-7(5-3-1)9-10-8-6;2*1-2;/h2-5H,1H2,(H,8,9,10);2*1-2H3;1H.
What are the key properties of 2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen?
2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen has a molecular weight of 195.31 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydrocyclohepta[d]triazole;ethane;molecular hydrogen is sourced from PubChem (CID 144662329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).