5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine

C24H22ClN3OS — CID 70345333

IUPAC5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine
SMILESCOc1ccc(CN2N=C(c3ccc(Cl)cc3)c3ccc(C)cc3N=C2SC)cc1
InChIInChI=1S/C24H22ClN3OS/c1-16-4-13-21-22(14-16)26-24(30-3)28(15-17-5-11-20(29-2)12-6-17)27-23(21)18-7-9-19(25)10-8-18/h4-14H,15H2,1-3H3
InChIKeyVEZQXAYQRVJICJ-UHFFFAOYSA-N
MW435.98 g/mol
LogP6.28
Rot. Bonds4

About 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine

5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine (PubChem CID 70345333) has the molecular formula C24H22ClN3OS and a molecular weight of 435.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine
PubChem CID70345333
Molecular FormulaC24H22ClN3OS
Molecular Weight435.98 g/mol
Exact Mass435.12
IUPAC Name5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine
SMILESCOc1ccc(CN2N=C(c3ccc(Cl)cc3)c3ccc(C)cc3N=C2SC)cc1
InChIInChI=1S/C24H22ClN3OS/c1-16-4-13-21-22(14-16)26-24(30-3)28(15-17-5-11-20(29-2)12-6-17)27-23(21)18-7-9-19(25)10-8-18/h4-14H,15H2,1-3H3
InChIKeyVEZQXAYQRVJICJ-UHFFFAOYSA-N
XLogP6.28
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine
CID 159626921
5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione
CID 135703260
1-chloro-4-methylbenzene;ethane;1-methoxy-4-methylbenzene
CID 145316184
5-(4-chlorophenyl)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine
CID 135248883
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
(4-chlorophenyl)-(4-methoxyphenyl)-(4-methylphenyl)sulfanium
CID 143927079
3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571960
2-(4-methoxyphenyl)-5-methylindol-3-one
CID 163409631
2,5-bis(4-chlorophenyl)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]imidazole
CID 3732902
5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione
CID 135703259
5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine
CID 142639797
(4-chlorophenyl)methanamine;(4-methoxyphenyl)methanamine
CID 69469244

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine (CID 70345333) is 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine is COc1ccc(CN2N=C(c3ccc(Cl)cc3)c3ccc(C)cc3N=C2SC)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine?
The InChIKey is VEZQXAYQRVJICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3OS/c1-16-4-13-21-22(14-16)26-24(30-3)28(15-17-5-11-20(29-2)12-6-17)27-23(21)18-7-9-19(25)10-8-18/h4-14H,15H2,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine?
5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine has a molecular weight of 435.98 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2-methylsulfanyl-1,3,4-benzotriazepine is sourced from PubChem (CID 70345333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).