5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

C17H12N4S — CID 135425812

IUPAC5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESc1cncc(C2=NNC(c3cccs3)=Nc3ccccc32)c1
InChIInChI=1S/C17H12N4S/c1-2-7-14-13(6-1)16(12-5-3-9-18-11-12)20-21-17(19-14)15-8-4-10-22-15/h1-11H,(H,19,21)
InChIKeyWDNXDDHZLIJMRN-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.58
Rot. Bonds2

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

5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425812) has the molecular formula C17H12N4S and a molecular weight of 304.38 g/mol. Its IUPAC name is 5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135425812
Molecular FormulaC17H12N4S
Molecular Weight304.38 g/mol
Exact Mass304.08
IUPAC Name5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESc1cncc(C2=NNC(c3cccs3)=Nc3ccccc32)c1
InChIInChI=1S/C17H12N4S/c1-2-7-14-13(6-1)16(12-5-3-9-18-11-12)20-21-17(19-14)15-8-4-10-22-15/h1-11H,(H,19,21)
InChIKeyWDNXDDHZLIJMRN-UHFFFAOYSA-N
XLogP3.58
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425808
N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
CID 135399357
2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425806
2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135495000
N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
CID 135542664
7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135489979
7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135506321
5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
CID 135509280
5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425971
7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135408152
7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135430020
7-ethoxy-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135416506

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135425812) is 5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is c1cncc(C2=NNC(c3cccs3)=Nc3ccccc32)c1.
What is the InChIKey of 5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is WDNXDDHZLIJMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4S/c1-2-7-14-13(6-1)16(12-5-3-9-18-11-12)20-21-17(19-14)15-8-4-10-22-15/h1-11H,(H,19,21).
What are the key properties of 5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 304.38 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).