5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

C19H14ClN3S — CID 135425971

IUPAC5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCc1ccc2c(c1)C(c1ccc(Cl)cc1)=NNC(c1cccs1)=N2
InChIInChI=1S/C19H14ClN3S/c1-12-4-9-16-15(11-12)18(13-5-7-14(20)8-6-13)22-23-19(21-16)17-3-2-10-24-17/h2-11H,1H3,(H,21,23)
InChIKeyCPJDXCOMGCROCA-UHFFFAOYSA-N
MW351.86 g/mol
LogP5.14
Rot. Bonds2

About 5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425971) has the molecular formula C19H14ClN3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135425971
Molecular FormulaC19H14ClN3S
Molecular Weight351.86 g/mol
Exact Mass351.06
IUPAC Name5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCc1ccc2c(c1)C(c1ccc(Cl)cc1)=NNC(c1cccs1)=N2
InChIInChI=1S/C19H14ClN3S/c1-12-4-9-16-15(11-12)18(13-5-7-14(20)8-6-13)22-23-19(21-16)17-3-2-10-24-17/h2-11H,1H3,(H,21,23)
InChIKeyCPJDXCOMGCROCA-UHFFFAOYSA-N
XLogP5.14
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.86
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135425971) is 5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is Cc1ccc2c(c1)C(c1ccc(Cl)cc1)=NNC(c1cccs1)=N2.
What is the InChIKey of 5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is CPJDXCOMGCROCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3S/c1-12-4-9-16-15(11-12)18(13-5-7-14(20)8-6-13)22-23-19(21-16)17-3-2-10-24-17/h2-11H,1H3,(H,21,23).
What are the key properties of 5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 351.86 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).