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

C14H18N4S — CID 64626125

IUPAC6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCc1nc(SC2CCCc3ccccc3C2N)n[nH]1
InChIInChI=1S/C14H18N4S/c1-9-16-14(18-17-9)19-12-8-4-6-10-5-2-3-7-11(10)13(12)15/h2-3,5,7,12-13H,4,6,8,15H2,1H3,(H,16,17,18)
InChIKeyFKCCCTAWDJJNDV-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.61
Rot. Bonds2

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

6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 64626125) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID64626125
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCc1nc(SC2CCCc3ccccc3C2N)n[nH]1
InChIInChI=1S/C14H18N4S/c1-9-16-14(18-17-9)19-12-8-4-6-10-5-2-3-7-11(10)13(12)15/h2-3,5,7,12-13H,4,6,8,15H2,1H3,(H,16,17,18)
InChIKeyFKCCCTAWDJJNDV-UHFFFAOYSA-N
XLogP2.61
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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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
6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64628164
6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64614223
5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ol
CID 13125681
3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol
CID 107772612
6-(2,5-difluorophenyl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64647907
2-(1H-benzimidazol-2-ylsulfanyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64621497
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64647889
2-(2,4-dimethylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64619553
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
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4058851
6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403689

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 64626125) is 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is Cc1nc(SC2CCCc3ccccc3C2N)n[nH]1.
What is the InChIKey of 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is FKCCCTAWDJJNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-9-16-14(18-17-9)19-12-8-4-6-10-5-2-3-7-11(10)13(12)15/h2-3,5,7,12-13H,4,6,8,15H2,1H3,(H,16,17,18).
What are the key properties of 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 274.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 64626125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).