[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone

C25H29N5O3 — CID 71604148

IUPAC[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4ccccc4)n3)C(C)(C)C2)c1
InChIInChI=1S/C25H29N5O3/c1-18(2)33-21-12-8-9-19(15-21)23(31)28-13-14-29(25(3,4)16-28)24(32)22-26-17-30(27-22)20-10-6-5-7-11-20/h5-12,15,17-18H,13-14,16H2,1-4H3
InChIKeyHNSJULRYRSTJDS-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.43
Rot. Bonds5

About [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone

[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone (PubChem CID 71604148) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone
PubChem CID71604148
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4ccccc4)n3)C(C)(C)C2)c1
InChIInChI=1S/C25H29N5O3/c1-18(2)33-21-12-8-9-19(15-21)23(31)28-13-14-29(25(3,4)16-28)24(32)22-26-17-30(27-22)20-10-6-5-7-11-20/h5-12,15,17-18H,13-14,16H2,1-4H3
InChIKeyHNSJULRYRSTJDS-UHFFFAOYSA-N
XLogP3.43
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 71604084
[4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
CID 86688295
(2,2-dimethylpiperazin-1-yl)-(1-phenyl-1,2,4-triazol-3-yl)methanone
CID 86688260
(4-hydroxy-4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 81103143
(5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 71603628
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone
CID 71604016
1-phenyl-N-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine
CID 11770857
(4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 8779088
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone
CID 123511565
(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)-(3-propan-2-yloxyphenyl)methanone
CID 131691578
1,1-dimethyl-3-[6-(3-propan-2-yloxybenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 155873855

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone?
The IUPAC name of [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone (CID 71604148) is [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone is CC(C)Oc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4ccccc4)n3)C(C)(C)C2)c1.
What is the InChIKey of [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone?
The InChIKey is HNSJULRYRSTJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-18(2)33-21-12-8-9-19(15-21)23(31)28-13-14-29(25(3,4)16-28)24(32)22-26-17-30(27-22)20-10-6-5-7-11-20/h5-12,15,17-18H,13-14,16H2,1-4H3.
What are the key properties of [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone?
[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone has a molecular weight of 447.54 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 71604148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).