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

C20H15ClN4 — CID 135425974

IUPAC5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCc1ccc2c(c1)C(c1ccc(Cl)cc1)=NNC(c1cccnc1)=N2
InChIInChI=1S/C20H15ClN4/c1-13-4-9-18-17(11-13)19(14-5-7-16(21)8-6-14)24-25-20(23-18)15-3-2-10-22-12-15/h2-12H,1H3,(H,23,25)
InChIKeyLRANSWNIXNSJCX-UHFFFAOYSA-N
MW346.82 g/mol
LogP4.48
Rot. Bonds2

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

5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425974) has the molecular formula C20H15ClN4 and a molecular weight of 346.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135425974
Molecular FormulaC20H15ClN4
Molecular Weight346.82 g/mol
Exact Mass346.10
IUPAC Name5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCc1ccc2c(c1)C(c1ccc(Cl)cc1)=NNC(c1cccnc1)=N2
InChIInChI=1S/C20H15ClN4/c1-13-4-9-18-17(11-13)19(14-5-7-16(21)8-6-14)24-25-20(23-18)15-3-2-10-22-12-15/h2-12H,1H3,(H,23,25)
InChIKeyLRANSWNIXNSJCX-UHFFFAOYSA-N
XLogP4.48
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135530376
5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471001
7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135426486
7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425850
2-(4-chlorophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425839
2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425808
5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425971
7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425831
7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135425730
2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
CID 135403299
N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
CID 135542664
7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135506321

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135425974) is 5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine is Cc1ccc2c(c1)C(c1ccc(Cl)cc1)=NNC(c1cccnc1)=N2.
What is the InChIKey of 5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is LRANSWNIXNSJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4/c1-13-4-9-18-17(11-13)19(14-5-7-16(21)8-6-14)24-25-20(23-18)15-3-2-10-22-12-15/h2-12H,1H3,(H,23,25).
What are the key properties of 5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine?
5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine has a molecular weight of 346.82 g/mol, XLogP of 4.48, 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-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).