2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone

C17H15N5OS2 — CID 1021305

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1N
InChIInChI=1S/C17H15N5OS2/c1-11-19-20-17(22(11)18)24-10-16(23)21-12-6-2-4-8-14(12)25-15-9-5-3-7-13(15)21/h2-9H,10,18H2,1H3
InChIKeyBKZZLFIIADLHJQ-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.22
Rot. Bonds3

About 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 1021305) has the molecular formula C17H15N5OS2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID1021305
Molecular FormulaC17H15N5OS2
Molecular Weight369.48 g/mol
Exact Mass369.07
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1N
InChIInChI=1S/C17H15N5OS2/c1-11-19-20-17(22(11)18)24-10-16(23)21-12-6-2-4-8-14(12)25-15-9-5-3-7-13(15)21/h2-9H,10,18H2,1H3
InChIKeyBKZZLFIIADLHJQ-UHFFFAOYSA-N
XLogP3.22
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-(1-Methyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1847573
2-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 2301970
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 2975287
1-Phenothiazin-10-yl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 736364
10-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-10H-phenothiazine
CID 1212264
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-phenothiazin-10-yl-ethanone
CID 1147156
3-((4-methyl-5-((2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5307838
1-Phenothiazin-10-yl-2-(5-p-tolyl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 1329792
10-{[(5-{[(4-Methylphenyl)sulfanyl]methyl}-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetyl}-10H-phenothiazine
CID 4585418
2-[[5-(Phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 7022174
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 16295363
ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2816993

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone (CID 1021305) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone is Cc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is BKZZLFIIADLHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS2/c1-11-19-20-17(22(11)18)24-10-16(23)21-12-6-2-4-8-14(12)25-15-9-5-3-7-13(15)21/h2-9H,10,18H2,1H3.
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 369.48 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1021305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).