2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

C16H18N8 — CID 162632629

IUPAC2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESc1ccc(-n2nnnc2N2CCc3nc(C4CC4)nn3CC2)cc1
InChIInChI=1S/C16H18N8/c1-2-4-13(5-3-1)24-16(18-20-21-24)22-9-8-14-17-15(12-6-7-12)19-23(14)11-10-22/h1-5,12H,6-11H2
InChIKeyDHACOLIJOPJBAY-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.19
Rot. Bonds3

About 2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (PubChem CID 162632629) has the molecular formula C16H18N8 and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
PubChem CID162632629
Molecular FormulaC16H18N8
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESc1ccc(-n2nnnc2N2CCc3nc(C4CC4)nn3CC2)cc1
InChIInChI=1S/C16H18N8/c1-2-4-13(5-3-1)24-16(18-20-21-24)22-9-8-14-17-15(12-6-7-12)19-23(14)11-10-22/h1-5,12H,6-11H2
InChIKeyDHACOLIJOPJBAY-UHFFFAOYSA-N
XLogP1.19
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclopropyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 47453668
[3-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-yl]methanamine
CID 155966790
4-benzyl-1-(1-phenyltetrazol-5-yl)piperidine
CID 705853
1-methylsulfonyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 27306331
(3R)-1-(1-phenyltetrazol-5-yl)piperidin-3-amine
CID 102986512
1-pentan-3-yl-4-(1-phenyltetrazol-5-yl)piperazine
CID 50965439
1-(1-phenyltetrazol-5-yl)piperidin-3-ol
CID 18074907
1-phenyl-5-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]tetrazole
CID 97262694
(9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine
CID 95123650
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide
CID 63337234
1-(2,3-dimethylphenyl)-4-(1-phenyltetrazol-5-yl)piperazine
CID 9311510
ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane)
CID 162039612

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The IUPAC name of 2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (CID 162632629) is 2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.
What is the SMILES notation for 2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is c1ccc(-n2nnnc2N2CCc3nc(C4CC4)nn3CC2)cc1.
What is the InChIKey of 2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The InChIKey is DHACOLIJOPJBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8/c1-2-4-13(5-3-1)24-16(18-20-21-24)22-9-8-14-17-15(12-6-7-12)19-23(14)11-10-22/h1-5,12H,6-11H2.
What are the key properties of 2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine has a molecular weight of 322.38 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 162632629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).