3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C25H19N7OS — CID 135710425

IUPAC3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H19N7OS/c1-16-7-6-8-17(13-16)32-23(20-14-26-21-11-4-2-9-18(20)21)28-29-25(32)34-15-31-24(33)19-10-3-5-12-22(19)27-30-31/h2-14,26H,15H2,1H3
InChIKeyKKGZHJVOJSSMIA-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.58
Rot. Bonds5

About 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 135710425) has the molecular formula C25H19N7OS and a molecular weight of 465.54 g/mol. Its IUPAC name is 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID135710425
Molecular FormulaC25H19N7OS
Molecular Weight465.54 g/mol
Exact Mass465.14
IUPAC Name3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H19N7OS/c1-16-7-6-8-17(13-16)32-23(20-14-26-21-11-4-2-9-18(20)21)28-29-25(32)34-15-31-24(33)19-10-3-5-12-22(19)27-30-31/h2-14,26H,15H2,1H3
InChIKeyKKGZHJVOJSSMIA-UHFFFAOYSA-N
XLogP4.58
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 3964516
N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710413
3-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2115046
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 135710409
3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2546526
N-(3-acetylphenyl)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710399
methyl (2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136754660
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 135710403
N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137290146
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)propanamide
CID 137316805
7-bromo-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 135558476
(3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2464014

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 135710425) is 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is Cc1cccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is KKGZHJVOJSSMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7OS/c1-16-7-6-8-17(13-16)32-23(20-14-26-21-11-4-2-9-18(20)21)28-29-25(32)34-15-31-24(33)19-10-3-5-12-22(19)27-30-31/h2-14,26H,15H2,1H3.
What are the key properties of 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 465.54 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 135710425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).