5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole

C13H18N4S — CID 87052012

IUPAC5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCc1nc(C2CCCN2Cc2ccc(C)s2)n[nH]1
InChIInChI=1S/C13H18N4S/c1-9-5-6-11(18-9)8-17-7-3-4-12(17)13-14-10(2)15-16-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,14,15,16)
InChIKeyZXNCYIPCKHTPIF-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.82
Rot. Bonds3

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

5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 87052012) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID87052012
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCc1nc(C2CCCN2Cc2ccc(C)s2)n[nH]1
InChIInChI=1S/C13H18N4S/c1-9-5-6-11(18-9)8-17-7-3-4-12(17)13-14-10(2)15-16-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,14,15,16)
InChIKeyZXNCYIPCKHTPIF-UHFFFAOYSA-N
XLogP2.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole (CID 87052012) is 5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is Cc1nc(C2CCCN2Cc2ccc(C)s2)n[nH]1.
What is the InChIKey of 5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is ZXNCYIPCKHTPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9-5-6-11(18-9)8-17-7-3-4-12(17)13-14-10(2)15-16-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,14,15,16).
What are the key properties of 5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 262.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 87052012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).