[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone

C19H27N5O2 — CID 124589610

IUPAC[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
SMILESCc1c(C(=O)N2C[C@@H](C)N[C@H](C)C2)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C19H27N5O2/c1-12(2)26-17-8-6-16(7-9-17)24-15(5)18(21-22-24)19(25)23-10-13(3)20-14(4)11-23/h6-9,12-14,20H,10-11H2,1-5H3/t13-,14-/m1/s1
InChIKeyQMTAXAFENCZKQB-ZIAGYGMSSA-N
MW357.46 g/mol
LogP2.19
Rot. Bonds4

About [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone

[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone (PubChem CID 124589610) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
PubChem CID124589610
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
SMILESCc1c(C(=O)N2C[C@@H](C)N[C@H](C)C2)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C19H27N5O2/c1-12(2)26-17-8-6-16(7-9-17)24-15(5)18(21-22-24)19(25)23-10-13(3)20-14(4)11-23/h6-9,12-14,20H,10-11H2,1-5H3/t13-,14-/m1/s1
InChIKeyQMTAXAFENCZKQB-ZIAGYGMSSA-N
XLogP2.19
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone with MolForge

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Related Compounds

[4-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119561301
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119489808
3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119257604
[4-(cyclopropylmethylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119622999
[2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119632254
1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone
CID 119417545
2-[cyclopropyl-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 119203581
(3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950180
5-methyl-N-(2-piperazin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119446433
5-methyl-N-[2-(methylamino)propyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120831805
(4-aminopiperidin-1-yl)-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119376951
5-methyl-N-(piperidin-3-ylmethyl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119461578

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone?
The IUPAC name of [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone (CID 124589610) is [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone?
The canonical SMILES for [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone is Cc1c(C(=O)N2C[C@@H](C)N[C@H](C)C2)nnn1-c1ccc(OC(C)C)cc1.
What is the InChIKey of [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone?
The InChIKey is QMTAXAFENCZKQB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-12(2)26-17-8-6-16(7-9-17)24-15(5)18(21-22-24)19(25)23-10-13(3)20-14(4)11-23/h6-9,12-14,20H,10-11H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone?
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone has a molecular weight of 357.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 124589610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).