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

C15H20N4OS — CID 64633143

IUPAC3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CCCc3ccccc3C2N)n[nH]c1=O
InChIInChI=1S/C15H20N4OS/c1-2-19-14(20)17-18-15(19)21-12-9-5-7-10-6-3-4-8-11(10)13(12)16/h3-4,6,8,12-13H,2,5,7,9,16H2,1H3,(H,17,20)
InChIKeyQVPPTPNNJSTUMN-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.09
Rot. Bonds3

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

3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 64633143) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID64633143
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CCCc3ccccc3C2N)n[nH]c1=O
InChIInChI=1S/C15H20N4OS/c1-2-19-14(20)17-18-15(19)21-12-9-5-7-10-6-3-4-8-11(10)13(12)16/h3-4,6,8,12-13H,2,5,7,9,16H2,1H3,(H,17,20)
InChIKeyQVPPTPNNJSTUMN-UHFFFAOYSA-N
XLogP2.09
TPSA76.70 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 ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60715034
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
6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64626125
6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64614223
4-ethyl-3-[2-(methylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64633343
6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64628164
(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
3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 94865656
4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one
CID 62884499
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
3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 79862770
5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ol
CID 13125681

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 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) is 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SC2CCCc3ccccc3C2N)n[nH]c1=O.
What is the InChIKey of 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is QVPPTPNNJSTUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-2-19-14(20)17-18-15(19)21-12-9-5-7-10-6-3-4-8-11(10)13(12)16/h3-4,6,8,12-13H,2,5,7,9,16H2,1H3,(H,17,20).
What are the key properties of 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 304.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64633143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).