N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide

C11H19N5OS — CID 6489521

IUPACN-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCSc1nnc(CNC(=O)N2CCCC2)n1C
InChIInChI=1S/C11H19N5OS/c1-3-18-11-14-13-9(15(11)2)8-12-10(17)16-6-4-5-7-16/h3-8H2,1-2H3,(H,12,17)
InChIKeyXSNVFUPTRMJCCE-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.23
Rot. Bonds4

About N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide

N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 6489521) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID6489521
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC NameN-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCSc1nnc(CNC(=O)N2CCCC2)n1C
InChIInChI=1S/C11H19N5OS/c1-3-18-11-14-13-9(15(11)2)8-12-10(17)16-6-4-5-7-16/h3-8H2,1-2H3,(H,12,17)
InChIKeyXSNVFUPTRMJCCE-UHFFFAOYSA-N
XLogP1.23
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451150
N-cyclopentyl-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6470686
1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea
CID 71990199
2-[(5-Propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 855223
1,1-Diethyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea
CID 3232083
N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 6489462
N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 6489486
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 63313831
2-((4,5-Dimethyl-4H-1,2,4-triazol-3-yl)thio)-1-(pyrrolidin-1-yl)ethanone
CID 1451161
2-[(4-Methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1451236
2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 1451309
2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 3212525

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide (CID 6489521) is N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide is CCSc1nnc(CNC(=O)N2CCCC2)n1C.
What is the InChIKey of N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is XSNVFUPTRMJCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-3-18-11-14-13-9(15(11)2)8-12-10(17)16-6-4-5-7-16/h3-8H2,1-2H3,(H,12,17).
What are the key properties of N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide?
N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 269.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 6489521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).