N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C10H15N5O2S — CID 62898450

IUPACN-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCN(CCC#N)C(=O)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C10H15N5O2S/c1-14(6-3-5-11)8(16)4-7-18-10-13-12-9(17)15(10)2/h3-4,6-7H2,1-2H3,(H,12,17)
InChIKeyAZGCALTYPCPWEX-UHFFFAOYSA-N
MW269.33 g/mol
LogP-0.04
Rot. Bonds6

About N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 62898450) has the molecular formula C10H15N5O2S and a molecular weight of 269.33 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID62898450
Molecular FormulaC10H15N5O2S
Molecular Weight269.33 g/mol
Exact Mass269.09
IUPAC NameN-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCN(CCC#N)C(=O)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C10H15N5O2S/c1-14(6-3-5-11)8(16)4-7-18-10-13-12-9(17)15(10)2/h3-4,6-7H2,1-2H3,(H,12,17)
InChIKeyAZGCALTYPCPWEX-UHFFFAOYSA-N
XLogP-0.04
TPSA94.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 62898450) is N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CN(CCC#N)C(=O)CCSc1n[nH]c(=O)n1C.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is AZGCALTYPCPWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2S/c1-14(6-3-5-11)8(16)4-7-18-10-13-12-9(17)15(10)2/h3-4,6-7H2,1-2H3,(H,12,17).
What are the key properties of N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 269.33 g/mol, XLogP of -0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 62898450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).