1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile

C10H15N5OS — CID 79650632

IUPAC1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Sc2n[nH]c(=O)n2C)C1
InChIInChI=1S/C10H15N5OS/c1-12-10(6-11)4-3-7(5-10)17-9-14-13-8(16)15(9)2/h7,12H,3-5H2,1-2H3,(H,13,16)
InChIKeyOPQJMFWNXBHYLB-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.23
Rot. Bonds3

About 1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile

1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile (PubChem CID 79650632) has the molecular formula C10H15N5OS and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
PubChem CID79650632
Molecular FormulaC10H15N5OS
Molecular Weight253.33 g/mol
Exact Mass253.10
IUPAC Name1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Sc2n[nH]c(=O)n2C)C1
InChIInChI=1S/C10H15N5OS/c1-12-10(6-11)4-3-7(5-10)17-9-14-13-8(16)15(9)2/h7,12H,3-5H2,1-2H3,(H,13,16)
InChIKeyOPQJMFWNXBHYLB-UHFFFAOYSA-N
XLogP0.23
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile (CID 79650632) is 1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile is CNC1(C#N)CCC(Sc2n[nH]c(=O)n2C)C1.
What is the InChIKey of 1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile?
The InChIKey is OPQJMFWNXBHYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5OS/c1-12-10(6-11)4-3-7(5-10)17-9-14-13-8(16)15(9)2/h7,12H,3-5H2,1-2H3,(H,13,16).
What are the key properties of 1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile?
1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile has a molecular weight of 253.33 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 79650632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).