5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole

C7H12N4S — CID 62371632

IUPAC5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESc1n[nH]c(SCC2CCNC2)n1
InChIInChI=1S/C7H12N4S/c1-2-8-3-6(1)4-12-7-9-5-10-11-7/h5-6,8H,1-4H2,(H,9,10,11)
InChIKeySGJLCQCEOLACDH-UHFFFAOYSA-N
MW184.27 g/mol
LogP0.51
Rot. Bonds3

About 5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole

5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 62371632) has the molecular formula C7H12N4S and a molecular weight of 184.27 g/mol. Its IUPAC name is 5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole
PubChem CID62371632
Molecular FormulaC7H12N4S
Molecular Weight184.27 g/mol
Exact Mass184.08
IUPAC Name5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESc1n[nH]c(SCC2CCNC2)n1
InChIInChI=1S/C7H12N4S/c1-2-8-3-6(1)4-12-7-9-5-10-11-7/h5-6,8H,1-4H2,(H,9,10,11)
InChIKeySGJLCQCEOLACDH-UHFFFAOYSA-N
XLogP0.51
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.27
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole (CID 62371632) is 5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole is c1n[nH]c(SCC2CCNC2)n1.
What is the InChIKey of 5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is SGJLCQCEOLACDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S/c1-2-8-3-6(1)4-12-7-9-5-10-11-7/h5-6,8H,1-4H2,(H,9,10,11).
What are the key properties of 5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole?
5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 184.27 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 62371632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).