[3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone

C25H37N11O3 — CID 159568658

IUPAC[3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone
SMILESCC(C)c1ncn(C)c1C(=O)N1CN(C(=O)c2c(C(C)C)nnn2C)CN(C(=O)c2c(C(C)C)nnn2C)C1
InChIInChI=1S/C25H37N11O3/c1-14(2)17-20(31(7)10-26-17)23(37)34-11-35(24(38)21-18(15(3)4)27-29-32(21)8)13-36(12-34)25(39)22-19(16(5)6)28-30-33(22)9/h10,14-16H,11-13H2,1-9H3
InChIKeyMHNLNJJEONZDPO-UHFFFAOYSA-N
MW539.65 g/mol
LogP1.66
Rot. Bonds6

About [3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone

[3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone (PubChem CID 159568658) has the molecular formula C25H37N11O3 and a molecular weight of 539.65 g/mol. Its IUPAC name is [3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone
PubChem CID159568658
Molecular FormulaC25H37N11O3
Molecular Weight539.65 g/mol
Exact Mass539.31
IUPAC Name[3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone
SMILESCC(C)c1ncn(C)c1C(=O)N1CN(C(=O)c2c(C(C)C)nnn2C)CN(C(=O)c2c(C(C)C)nnn2C)C1
InChIInChI=1S/C25H37N11O3/c1-14(2)17-20(31(7)10-26-17)23(37)34-11-35(24(38)21-18(15(3)4)27-29-32(21)8)13-36(12-34)25(39)22-19(16(5)6)28-30-33(22)9/h10,14-16H,11-13H2,1-9H3
InChIKeyMHNLNJJEONZDPO-UHFFFAOYSA-N
XLogP1.66
TPSA140.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone with MolForge

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Related Compounds

5-bromo-1-methyl-4-propan-2-yltriazole
CID 69384327
5-ethenyl-1-methyl-4-propan-2-yltriazole
CID 171723470
2,4-bis(1,5-dimethylimidazol-4-yl)pentan-3-one
CID 174379942
3-azabicyclo[3.1.0]hexan-3-yl-(5-bromo-3-methyltriazol-4-yl)methanone
CID 130921394
(3-aminoazetidin-1-yl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 130597552
(4,4-difluoropiperidin-1-yl)-(1-methyl-3-propan-2-ylpyrazol-4-yl)methanone
CID 176856787
5-formyl-3-methylimidazole-4-carboxylic acid
CID 82416716
5-carbamothioyl-3-methylimidazole-4-carboxamide
CID 165354110
8-[amino(hydroxy)methyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 91564913
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
(3,5-dimethylimidazol-4-yl)-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methanone
CID 126441051
(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119402426

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone?
The IUPAC name of [3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone (CID 159568658) is [3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone.
What is the SMILES notation for [3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone?
The canonical SMILES for [3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone is CC(C)c1ncn(C)c1C(=O)N1CN(C(=O)c2c(C(C)C)nnn2C)CN(C(=O)c2c(C(C)C)nnn2C)C1.
What is the InChIKey of [3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone?
The InChIKey is MHNLNJJEONZDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N11O3/c1-14(2)17-20(31(7)10-26-17)23(37)34-11-35(24(38)21-18(15(3)4)27-29-32(21)8)13-36(12-34)25(39)22-19(16(5)6)28-30-33(22)9/h10,14-16H,11-13H2,1-9H3.
What are the key properties of [3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone?
[3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone has a molecular weight of 539.65 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(3-methyl-5-propan-2-yltriazole-4-carbonyl)-1,3,5-triazinan-1-yl]-(3-methyl-5-propan-2-ylimidazol-4-yl)methanone is sourced from PubChem (CID 159568658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).