7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine

C19H15N3S — CID 135408152

IUPAC7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCc1ccc2c(c1)C(c1cccs1)=NNC(c1ccccc1)=N2
InChIInChI=1S/C19H15N3S/c1-13-9-10-16-15(12-13)18(17-8-5-11-23-17)21-22-19(20-16)14-6-3-2-4-7-14/h2-12H,1H3,(H,20,22)
InChIKeyQQFUJPGCPOSYLG-UHFFFAOYSA-N
MW317.42 g/mol
LogP4.49
Rot. Bonds2

About 7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine

7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135408152) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is 7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135408152
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC Name7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCc1ccc2c(c1)C(c1cccs1)=NNC(c1ccccc1)=N2
InChIInChI=1S/C19H15N3S/c1-13-9-10-16-15(12-13)18(17-8-5-11-23-17)21-22-19(20-16)14-6-3-2-4-7-14/h2-12H,1H3,(H,20,22)
InChIKeyQQFUJPGCPOSYLG-UHFFFAOYSA-N
XLogP4.49
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425971
2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135495000
2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135521169
2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135427545
2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135530376
2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine
CID 135477478
7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135489979
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
7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine
CID 135425519
7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135426028
5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425974

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135408152) is 7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is Cc1ccc2c(c1)C(c1cccs1)=NNC(c1ccccc1)=N2.
What is the InChIKey of 7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is QQFUJPGCPOSYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3S/c1-13-9-10-16-15(12-13)18(17-8-5-11-23-17)21-22-19(20-16)14-6-3-2-4-7-14/h2-12H,1H3,(H,20,22).
What are the key properties of 7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 317.42 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135408152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).