2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide

C21H21N5O2S — CID 6412408

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H21N5O2S/c1-3-22-20(28)24-19(27)14(2)29-21-23-17(15-10-6-4-7-11-15)18(25-26-21)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3,(H2,22,24,27,28)
InChIKeyHBMKWFCORPKSGX-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.53
Rot. Bonds6

About 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide (PubChem CID 6412408) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
PubChem CID6412408
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H21N5O2S/c1-3-22-20(28)24-19(27)14(2)29-21-23-17(15-10-6-4-7-11-15)18(25-26-21)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3,(H2,22,24,27,28)
InChIKeyHBMKWFCORPKSGX-UHFFFAOYSA-N
XLogP3.53
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 17485885
(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7351654
N-(ethylcarbamoyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3271619
N-methyl-2-[(5-phenyl-6-thiophen-3-yl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 169103848
3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid
CID 23998326
(2R)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 41133228
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 41252869
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide
CID 23859713
(2S)-N-(ethylcarbamoyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2638972
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16512212
N-(ethylcarbamoyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanamide
CID 4814960
(2S)-N-(ethylcarbamoyl)-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214626

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide (CID 6412408) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)C(C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
The InChIKey is HBMKWFCORPKSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-3-22-20(28)24-19(27)14(2)29-21-23-17(15-10-6-4-7-11-15)18(25-26-21)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3,(H2,22,24,27,28).
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide has a molecular weight of 407.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 6412408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).