6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine

C13H16N4OS — CID 15077387

IUPAC6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine
SMILESCOc1ccc(CSC2Cc3nnc(N)n3C2)cc1
InChIInChI=1S/C13H16N4OS/c1-18-10-4-2-9(3-5-10)8-19-11-6-12-15-16-13(14)17(12)7-11/h2-5,11H,6-8H2,1H3,(H2,14,16)
InChIKeyCCEWXZGRNKYKSS-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.73
Rot. Bonds4

About 6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine

6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine (PubChem CID 15077387) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine
PubChem CID15077387
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine
SMILESCOc1ccc(CSC2Cc3nnc(N)n3C2)cc1
InChIInChI=1S/C13H16N4OS/c1-18-10-4-2-9(3-5-10)8-19-11-6-12-15-16-13(14)17(12)7-11/h2-5,11H,6-8H2,1H3,(H2,14,16)
InChIKeyCCEWXZGRNKYKSS-UHFFFAOYSA-N
XLogP1.73
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine with MolForge

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Related Compounds

5-[(4-methoxyphenyl)methylsulfanyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 54570242
4-[(4-methoxyphenyl)methylsulfanyl]pyrazolidine
CID 10242740
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 154447826
5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione
CID 54089668
5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one
CID 13332723
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57063871
dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one
CID 158059866
3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 68674287
3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane
CID 19797265
(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride
CID 67585336
butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 150094576

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine?
The IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine (CID 15077387) is 6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine.
What is the SMILES notation for 6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine?
The canonical SMILES for 6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine is COc1ccc(CSC2Cc3nnc(N)n3C2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine?
The InChIKey is CCEWXZGRNKYKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-18-10-4-2-9(3-5-10)8-19-11-6-12-15-16-13(14)17(12)7-11/h2-5,11H,6-8H2,1H3,(H2,14,16).
What are the key properties of 6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine?
6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine has a molecular weight of 276.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine is sourced from PubChem (CID 15077387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).