5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine

C9H14N4S — CID 130826336

IUPAC5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCC1=CCCC1
InChIInChI=1S/C9H14N4S/c1-13-8(10)11-12-9(13)14-6-7-4-2-3-5-7/h4H,2-3,5-6H2,1H3,(H2,10,11)
InChIKeyPDKKRBNLNUJLDZ-UHFFFAOYSA-N
MW210.31 g/mol
LogP1.60
Rot. Bonds3

About 5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine

5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine (PubChem CID 130826336) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine
PubChem CID130826336
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCC1=CCCC1
InChIInChI=1S/C9H14N4S/c1-13-8(10)11-12-9(13)14-6-7-4-2-3-5-7/h4H,2-3,5-6H2,1H3,(H2,10,11)
InChIKeyPDKKRBNLNUJLDZ-UHFFFAOYSA-N
XLogP1.60
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65479243
4-methyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,2,4-triazol-3-amine
CID 61468339
4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-amine
CID 55136786
5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47059809
1-(methylsulfanylmethyl)cyclopentene
CID 54104763
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 104797951
5-[(2,5-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65317727
2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345180
5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158248
2-(cyclopenten-1-ylmethylsulfanyl)acetamide
CID 146081497
1-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclohexan-1-ol
CID 65213763
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 47158239

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine (CID 130826336) is 5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCC1=CCCC1.
What is the InChIKey of 5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is PDKKRBNLNUJLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-13-8(10)11-12-9(13)14-6-7-4-2-3-5-7/h4H,2-3,5-6H2,1H3,(H2,10,11).
What are the key properties of 5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine?
5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 210.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 130826336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).