(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide

C21H21N5O2S — CID 7351654

IUPAC(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESCc1ccc(-c2nnc(S[C@H](C)C(=O)NC(N)=O)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21N5O2S/c1-12-4-8-15(9-5-12)17-18(16-10-6-13(2)7-11-16)25-26-21(23-17)29-14(3)19(27)24-20(22)28/h4-11,14H,1-3H3,(H3,22,24,27,28)/t14-/m1/s1
InChIKeyVILFCMGRBYDEKB-CQSZACIVSA-N
MW407.50 g/mol
LogP3.50
Rot. Bonds5

About (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide

(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide (PubChem CID 7351654) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide
PubChem CID7351654
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESCc1ccc(-c2nnc(S[C@H](C)C(=O)NC(N)=O)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21N5O2S/c1-12-4-8-15(9-5-12)17-18(16-10-6-13(2)7-11-16)25-26-21(23-17)29-14(3)19(27)24-20(22)28/h4-11,14H,1-3H3,(H3,22,24,27,28)/t14-/m1/s1
InChIKeyVILFCMGRBYDEKB-CQSZACIVSA-N
XLogP3.50
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide with MolForge

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Related Compounds

(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818255
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 6412408
(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41105471
N-cyclopropyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 17485885
N-carbamoyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4825431
(2S)-N-carbamoyl-2-pyrimidin-2-ylsulfanylpropanamide
CID 8024239
(2S)-N-carbamoyl-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 2616394
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 23942539
N-methyl-2-[(5-phenyl-6-thiophen-3-yl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 169103848
(2R)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 41133228
3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid
CID 23998326
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40559935

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide (CID 7351654) is (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide is Cc1ccc(-c2nnc(S[C@H](C)C(=O)NC(N)=O)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide?
The InChIKey is VILFCMGRBYDEKB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-12-4-8-15(9-5-12)17-18(16-10-6-13(2)7-11-16)25-26-21(23-17)29-14(3)19(27)24-20(22)28/h4-11,14H,1-3H3,(H3,22,24,27,28)/t14-/m1/s1.
What are the key properties of (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide?
(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide has a molecular weight of 407.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 7351654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).