3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole

C14H17N7 — CID 72904672

IUPAC3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole
SMILESc1c[nH]c(-c2cn(Cc3n[nH]c4c3CCCCC4)nn2)n1
InChIInChI=1S/C14H17N7/c1-2-4-10-11(5-3-1)17-18-12(10)8-21-9-13(19-20-21)14-15-6-7-16-14/h6-7,9H,1-5,8H2,(H,15,16)(H,17,18)
InChIKeyDEEBQADCDKFNJH-UHFFFAOYSA-N
MW283.34 g/mol
LogP1.71
Rot. Bonds3

About 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole

3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole (PubChem CID 72904672) has the molecular formula C14H17N7 and a molecular weight of 283.34 g/mol. Its IUPAC name is 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole.

Molecular Properties

Compound Name3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole
PubChem CID72904672
Molecular FormulaC14H17N7
Molecular Weight283.34 g/mol
Exact Mass283.15
IUPAC Name3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole
SMILESc1c[nH]c(-c2cn(Cc3n[nH]c4c3CCCCC4)nn2)n1
InChIInChI=1S/C14H17N7/c1-2-4-10-11(5-3-1)17-18-12(10)8-21-9-13(19-20-21)14-15-6-7-16-14/h6-7,9H,1-5,8H2,(H,15,16)(H,17,18)
InChIKeyDEEBQADCDKFNJH-UHFFFAOYSA-N
XLogP1.71
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole?
The IUPAC name of 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole (CID 72904672) is 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole.
What is the SMILES notation for 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole?
The canonical SMILES for 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole is c1c[nH]c(-c2cn(Cc3n[nH]c4c3CCCCC4)nn2)n1.
What is the InChIKey of 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole?
The InChIKey is DEEBQADCDKFNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7/c1-2-4-10-11(5-3-1)17-18-12(10)8-21-9-13(19-20-21)14-15-6-7-16-14/h6-7,9H,1-5,8H2,(H,15,16)(H,17,18).
What are the key properties of 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole?
3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole has a molecular weight of 283.34 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole is sourced from PubChem (CID 72904672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).