4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole

C13H18N4S — CID 100722970

IUPAC4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(N3CCC[C@@H]3C)n2C)s1
InChIInChI=1S/C13H18N4S/c1-9-5-4-8-17(9)13-15-14-12(16(13)3)11-7-6-10(2)18-11/h6-7,9H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeySDDWAOZWBOTAIW-VIFPVBQESA-N
MW262.38 g/mol
LogP2.84
Rot. Bonds2

About 4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole

4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole (PubChem CID 100722970) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole
PubChem CID100722970
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(N3CCC[C@@H]3C)n2C)s1
InChIInChI=1S/C13H18N4S/c1-9-5-4-8-17(9)13-15-14-12(16(13)3)11-7-6-10(2)18-11/h6-7,9H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeySDDWAOZWBOTAIW-VIFPVBQESA-N
XLogP2.84
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole (CID 100722970) is 4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole is Cc1ccc(-c2nnc(N3CCC[C@@H]3C)n2C)s1.
What is the InChIKey of 4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole?
The InChIKey is SDDWAOZWBOTAIW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4S/c1-9-5-4-8-17(9)13-15-14-12(16(13)3)11-7-6-10(2)18-11/h6-7,9H,4-5,8H2,1-3H3/t9-/m0/s1.
What are the key properties of 4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole?
4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole has a molecular weight of 262.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-5-(5-methylthiophen-2-yl)-1,2,4-triazole is sourced from PubChem (CID 100722970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).