2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide

C18H21N5O2S — CID 4126170

IUPAC2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
SMILESCCn1c(SC(C(C)=O)C(=O)N(C)C)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C18H21N5O2S/c1-5-23-16(13-10-19-14-9-7-6-8-12(13)14)20-21-18(23)26-15(11(2)24)17(25)22(3)4/h6-10,15,19H,5H2,1-4H3
InChIKeyDWQYAOKPXPPNKM-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.58
Rot. Bonds6

About 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide

2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide (PubChem CID 4126170) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
PubChem CID4126170
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
SMILESCCn1c(SC(C(C)=O)C(=O)N(C)C)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C18H21N5O2S/c1-5-23-16(13-10-19-14-9-7-6-8-12(13)14)20-21-18(23)26-15(11(2)24)17(25)22(3)4/h6-10,15,19H,5H2,1-4H3
InChIKeyDWQYAOKPXPPNKM-UHFFFAOYSA-N
XLogP2.58
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide with MolForge

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Related Compounds

ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 4137759
2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1255528
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 16817146
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5077540
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 48923652
(2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 94800576
2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 4066690
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 135768486
(2S)-N-(ethylcarbamoyl)-2-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135922829
3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 5064385
3-[5-[(2S)-butan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-1H-indole
CID 135768479
N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4119346

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide?
The IUPAC name of 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide (CID 4126170) is 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide.
What is the SMILES notation for 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide?
The canonical SMILES for 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide is CCn1c(SC(C(C)=O)C(=O)N(C)C)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide?
The InChIKey is DWQYAOKPXPPNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-5-23-16(13-10-19-14-9-7-6-8-12(13)14)20-21-18(23)26-15(11(2)24)17(25)22(3)4/h6-10,15,19H,5H2,1-4H3.
What are the key properties of 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide?
2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide has a molecular weight of 371.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide is sourced from PubChem (CID 4126170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).