N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide

C13H18N6O3S — CID 118794327

IUPACN-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCOCCn1cnnc1C(C)NC(=O)c1cnc(SC)[nH]c1=O
InChIInChI=1S/C13H18N6O3S/c1-8(10-18-15-7-19(10)4-5-22-2)16-11(20)9-6-14-13(23-3)17-12(9)21/h6-8H,4-5H2,1-3H3,(H,16,20)(H,14,17,21)
InChIKeyAJASLCBEJUTPOP-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.22
Rot. Bonds7

About N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide

N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 118794327) has the molecular formula C13H18N6O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID118794327
Molecular FormulaC13H18N6O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC NameN-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCOCCn1cnnc1C(C)NC(=O)c1cnc(SC)[nH]c1=O
InChIInChI=1S/C13H18N6O3S/c1-8(10-18-15-7-19(10)4-5-22-2)16-11(20)9-6-14-13(23-3)17-12(9)21/h6-8H,4-5H2,1-3H3,(H,16,20)(H,14,17,21)
InChIKeyAJASLCBEJUTPOP-UHFFFAOYSA-N
XLogP0.22
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-ethyl-N-[(1R)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazole-4-carboxamide
CID 125178759
5-ethyl-N-[(1S)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazole-4-carboxamide
CID 125178761
N-[(1R)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 126443313
N-[(1S)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 126443312
2-chloro-4-fluoro-N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 91770169
6-amino-N-[(1R)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide
CID 125170254
N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 118780951
N-[(1S)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methyl-5-(trifluoromethyl)benzamide
CID 125165323
N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
CID 131893212
2-acetamido-N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 121494830
N-[(1S)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-4-sulfamoylbenzamide
CID 99958080
N-[(1S)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 126433181

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 118794327) is N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide is COCCn1cnnc1C(C)NC(=O)c1cnc(SC)[nH]c1=O.
What is the InChIKey of N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is AJASLCBEJUTPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3S/c1-8(10-18-15-7-19(10)4-5-22-2)16-11(20)9-6-14-13(23-3)17-12(9)21/h6-8H,4-5H2,1-3H3,(H,16,20)(H,14,17,21).
What are the key properties of N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118794327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).