4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one

C15H20N4OS — CID 64634551

IUPAC4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one
SMILESCNC1c2ccccc2CCCC1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C15H20N4OS/c1-16-13-11-8-4-3-6-10(11)7-5-9-12(13)21-15-18-17-14(20)19(15)2/h3-4,6,8,12-13,16H,5,7,9H2,1-2H3,(H,17,20)
InChIKeyUAYHKUMGWVOPPF-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.87
Rot. Bonds3

About 4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one

4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 64634551) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID64634551
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one
SMILESCNC1c2ccccc2CCCC1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C15H20N4OS/c1-16-13-11-8-4-3-6-10(11)7-5-9-12(13)21-15-18-17-14(20)19(15)2/h3-4,6,8,12-13,16H,5,7,9H2,1-2H3,(H,17,20)
InChIKeyUAYHKUMGWVOPPF-UHFFFAOYSA-N
XLogP1.87
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 64633143
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64628444
(2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51970127
3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 60670906
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 40749132
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 40749131
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 8629800
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64628649
2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55323166
N-methyl-2-pyrimidin-4-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64626851
N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115384124
2-(2,4-difluorophenyl)sulfanyl-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64613079

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one (CID 64634551) is 4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one is CNC1c2ccccc2CCCC1Sc1n[nH]c(=O)n1C.
What is the InChIKey of 4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is UAYHKUMGWVOPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-16-13-11-8-4-3-6-10(11)7-5-9-12(13)21-15-18-17-14(20)19(15)2/h3-4,6,8,12-13,16H,5,7,9H2,1-2H3,(H,17,20).
What are the key properties of 4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 304.42 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64634551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).