N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

C12H22N4OS — CID 113411569

IUPACN,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESCCCc1n[nH]c(=S)n1CCC(=O)N(CC)CC
InChIInChI=1S/C12H22N4OS/c1-4-7-10-13-14-12(18)16(10)9-8-11(17)15(5-2)6-3/h4-9H2,1-3H3,(H,14,18)
InChIKeyFPMGOJROGHFNME-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.15
Rot. Bonds7

About N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 113411569) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID113411569
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC NameN,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESCCCc1n[nH]c(=S)n1CCC(=O)N(CC)CC
InChIInChI=1S/C12H22N4OS/c1-4-7-10-13-14-12(18)16(10)9-8-11(17)15(5-2)6-3/h4-9H2,1-3H3,(H,14,18)
InChIKeyFPMGOJROGHFNME-UHFFFAOYSA-N
XLogP2.15
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445
4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 29073215
4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 60918125
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 34837684
4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 113481154
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
CID 29262791
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 31713317
3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
CID 115569080
N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 91642666
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666
4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 112670990

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (CID 113411569) is N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is CCCc1n[nH]c(=S)n1CCC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is FPMGOJROGHFNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-4-7-10-13-14-12(18)16(10)9-8-11(17)15(5-2)6-3/h4-9H2,1-3H3,(H,14,18).
What are the key properties of N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 270.40 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 113411569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).