N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C10H18N4OS — CID 3980864

IUPACN,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCN(CC)C(=O)CCSc1nncn1C
InChIInChI=1S/C10H18N4OS/c1-4-14(5-2)9(15)6-7-16-10-12-11-8-13(10)3/h8H,4-7H2,1-3H3
InChIKeyVCSFTDBWZMWROK-UHFFFAOYSA-N
MW242.35 g/mol
LogP1.17
Rot. Bonds6

About N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 3980864) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID3980864
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC NameN,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCN(CC)C(=O)CCSc1nncn1C
InChIInChI=1S/C10H18N4OS/c1-4-14(5-2)9(15)6-7-16-10-12-11-8-13(10)3/h8H,4-7H2,1-3H3
InChIKeyVCSFTDBWZMWROK-UHFFFAOYSA-N
XLogP1.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2374457
1-(4-Methylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2350523
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 2343993
1-(2,6-Dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5227584
2-[(2-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 86790560
1-(4-Ethylpiperazin-1-yl)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 49581308
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 60356822
N-ethyl-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(2,2,2-trifluoroethyl)acetamide
CID 132412399
1-(azepan-1-yl)-2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 2389479
2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)-1-(piperidin-1-yl)ethanone
CID 2962917
1-methyl-5-[3-(N-ethyl-N-propionylamino)propylthio]-1,2,3,4-tetrazole
CID 12803384
N-methyl-N-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]acetamide
CID 12803385

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 3980864) is N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCN(CC)C(=O)CCSc1nncn1C.
What is the InChIKey of N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is VCSFTDBWZMWROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-4-14(5-2)9(15)6-7-16-10-12-11-8-13(10)3/h8H,4-7H2,1-3H3.
What are the key properties of N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 242.35 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 3980864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).