2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide

C27H40ClN5O2 — CID 22944855

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide
SMILESCCC(C)(C)c1ccc(OC(C)C(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c(C(C)(C)CC)c1
InChIInChI=1S/C27H40ClN5O2/c1-10-26(6,7)19-12-13-21(20(14-19)27(8,9)11-2)35-18(5)25(34)29-15-16(3)23-30-24-22(28)17(4)31-33(24)32-23/h12-14,16,18,31H,10-11,15H2,1-9H3,(H,29,34)
InChIKeyULYNAXBNPZBWNZ-UHFFFAOYSA-N
MW502.10 g/mol
LogP6.08
Rot. Bonds10

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide (PubChem CID 22944855) has the molecular formula C27H40ClN5O2 and a molecular weight of 502.10 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide
PubChem CID22944855
Molecular FormulaC27H40ClN5O2
Molecular Weight502.10 g/mol
Exact Mass501.29
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide
SMILESCCC(C)(C)c1ccc(OC(C)C(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c(C(C)(C)CC)c1
InChIInChI=1S/C27H40ClN5O2/c1-10-26(6,7)19-12-13-21(20(14-19)27(8,9)11-2)35-18(5)25(34)29-15-16(3)23-30-24-22(28)17(4)31-33(24)32-23/h12-14,16,18,31H,10-11,15H2,1-9H3,(H,29,34)
InChIKeyULYNAXBNPZBWNZ-UHFFFAOYSA-N
XLogP6.08
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.10
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide
CID 54390352
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661
7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide
CID 90732244
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide
CID 59124373
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 71089254
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate
CID 90916796
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methylbutan-2-yl)phenoxy]propanamide
CID 20576468
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 91157955
1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
CID 21340048
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide (CID 22944855) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide is CCC(C)(C)c1ccc(OC(C)C(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c(C(C)(C)CC)c1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide?
The InChIKey is ULYNAXBNPZBWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN5O2/c1-10-26(6,7)19-12-13-21(20(14-19)27(8,9)11-2)35-18(5)25(34)29-15-16(3)23-30-24-22(28)17(4)31-33(24)32-23/h12-14,16,18,31H,10-11,15H2,1-9H3,(H,29,34).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide has a molecular weight of 502.10 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide is sourced from PubChem (CID 22944855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).