3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C14H15N7 — CID 2445343

IUPAC3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cc(-n2cnnn2)ccc1-c1nnc2n1CCCCC2
InChIInChI=1S/C14H15N7/c1-2-4-13-16-17-14(20(13)9-3-1)11-5-7-12(8-6-11)21-10-15-18-19-21/h5-8,10H,1-4,9H2
InChIKeyQKSZVTXMKRQGIR-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.65
Rot. Bonds2

About 3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2445343) has the molecular formula C14H15N7 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2445343
Molecular FormulaC14H15N7
Molecular Weight281.32 g/mol
Exact Mass281.14
IUPAC Name3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cc(-n2cnnn2)ccc1-c1nnc2n1CCCCC2
InChIInChI=1S/C14H15N7/c1-2-4-13-16-17-14(20(13)9-3-1)11-5-7-12(8-6-11)21-10-15-18-19-21/h5-8,10H,1-4,9H2
InChIKeyQKSZVTXMKRQGIR-UHFFFAOYSA-N
XLogP1.65
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
CID 166241817
6,6-dimethyl-3-[4-(tetrazol-1-yl)phenyl]-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
CID 136559825
3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 166389586
azocan-1-yl-[4-(tetrazol-1-yl)phenyl]methanone
CID 47006518
3-(1,3-benzodioxol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75527724
3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 103999451
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
3-[3-(4-fluorophenyl)imidazol-4-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 167849088
3-(2,3-dihydro-1H-indol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 43325954
1-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperidine
CID 21423243
3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10381554
1-cyclopropyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
CID 7941844

Frequently Asked Questions

What is the IUPAC name of 3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2445343) is 3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1cc(-n2cnnn2)ccc1-c1nnc2n1CCCCC2.
What is the InChIKey of 3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is QKSZVTXMKRQGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7/c1-2-4-13-16-17-14(20(13)9-3-1)11-5-7-12(8-6-11)21-10-15-18-19-21/h5-8,10H,1-4,9H2.
What are the key properties of 3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 281.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2445343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).