7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine

C20H17N5 — CID 135425730

IUPAC7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESCCc1ccc2c(c1)C(c1ccncc1)=NNC(c1cccnc1)=N2
InChIInChI=1S/C20H17N5/c1-2-14-5-6-18-17(12-14)19(15-7-10-21-11-8-15)24-25-20(23-18)16-4-3-9-22-13-16/h3-13H,2H2,1H3,(H,23,25)
InChIKeyHVEPDNVGWMIXLL-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.47
Rot. Bonds3

About 7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine

7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425730) has the molecular formula C20H17N5 and a molecular weight of 327.39 g/mol. Its IUPAC name is 7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
PubChem CID135425730
Molecular FormulaC20H17N5
Molecular Weight327.39 g/mol
Exact Mass327.15
IUPAC Name7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESCCc1ccc2c(c1)C(c1ccncc1)=NNC(c1cccnc1)=N2
InChIInChI=1S/C20H17N5/c1-2-14-5-6-18-17(12-14)19(15-7-10-21-11-8-15)24-25-20(23-18)16-4-3-9-22-13-16/h3-13H,2H2,1H3,(H,23,25)
InChIKeyHVEPDNVGWMIXLL-UHFFFAOYSA-N
XLogP3.47
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471001
5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425974
7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135426486
7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135478189
7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425831
7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135506321
2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135530376
7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135430020
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471038
7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135426028
2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135412980
N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
CID 135542664

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine (CID 135425730) is 7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine is CCc1ccc2c(c1)C(c1ccncc1)=NNC(c1cccnc1)=N2.
What is the InChIKey of 7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The InChIKey is HVEPDNVGWMIXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5/c1-2-14-5-6-18-17(12-14)19(15-7-10-21-11-8-15)24-25-20(23-18)16-4-3-9-22-13-16/h3-13H,2H2,1H3,(H,23,25).
What are the key properties of 7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine has a molecular weight of 327.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).