2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C15H17N5 — CID 3715084

IUPAC2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1ccc2c(c1)nnn2CN1CCCn2cccc2C1
InChIInChI=1S/C15H17N5/c1-2-7-15-14(6-1)16-17-20(15)12-18-8-4-10-19-9-3-5-13(19)11-18/h1-3,5-7,9H,4,8,10-12H2
InChIKeyFEZOMEYYQNPVKF-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.10
Rot. Bonds2

About 2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 3715084) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID3715084
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1ccc2c(c1)nnn2CN1CCCn2cccc2C1
InChIInChI=1S/C15H17N5/c1-2-7-15-14(6-1)16-17-20(15)12-18-8-4-10-19-9-3-5-13(19)11-18/h1-3,5-7,9H,4,8,10-12H2
InChIKeyFEZOMEYYQNPVKF-UHFFFAOYSA-N
XLogP2.10
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(pyrrolidin-1-ylmethyl)benzotriazole;hydrochloride
CID 73012311
4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine
CID 3613481
4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 3439448
2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 5184443
3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
CID 16671847
1-(cyclopenta-2,4-dien-1-ylmethyl)benzotriazole
CID 24884001
2-(benzotriazol-1-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 10379321
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
3-(piperidin-1-ylmethyl)-1,2,3-benzotriazin-4-one
CID 694457
1-(2H-pyridin-1-ylmethyl)benzotriazole
CID 53446690

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 3715084) is 2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is c1ccc2c(c1)nnn2CN1CCCn2cccc2C1.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is FEZOMEYYQNPVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-2-7-15-14(6-1)16-17-20(15)12-18-8-4-10-19-9-3-5-13(19)11-18/h1-3,5-7,9H,4,8,10-12H2.
What are the key properties of 2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 267.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 3715084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).