3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C21H16ClN3OS — CID 4850740

IUPAC3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3OS/c22-17-12-10-16(11-13-17)20(15-6-2-1-3-7-15)27-14-25-21(26)18-8-4-5-9-19(18)23-24-25/h1-13,20H,14H2
InChIKeyDBYCAHAIHIXOBO-UHFFFAOYSA-N
MW393.90 g/mol
LogP4.93
Rot. Bonds5

About 3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 4850740) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID4850740
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC Name3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3OS/c22-17-12-10-16(11-13-17)20(15-6-2-1-3-7-15)27-14-25-21(26)18-8-4-5-9-19(18)23-24-25/h1-13,20H,14H2
InChIKeyDBYCAHAIHIXOBO-UHFFFAOYSA-N
XLogP4.93
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
N-[1-(4-chlorophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24600817
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4814680
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491
2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66826574
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2081924
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821312
N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 134053912
3-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2124685

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 4850740) is 3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CSC(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is DBYCAHAIHIXOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c22-17-12-10-16(11-13-17)20(15-6-2-1-3-7-15)27-14-25-21(26)18-8-4-5-9-19(18)23-24-25/h1-13,20H,14H2.
What are the key properties of 3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 393.90 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4850740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).