3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C22H32N6 — CID 91770567

IUPAC3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCc1ccc(N2CCN(Cc3nnc(C4CC(N)C4)n3C3CC3)CC2)cc1C
InChIInChI=1S/C22H32N6/c1-15-3-4-20(11-16(15)2)27-9-7-26(8-10-27)14-21-24-25-22(17-12-18(23)13-17)28(21)19-5-6-19/h3-4,11,17-19H,5-10,12-14,23H2,1-2H3
InChIKeyLUULSEAYKRGQCZ-UHFFFAOYSA-N
MW380.54 g/mol
LogP2.76
Rot. Bonds5

About 3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91770567) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91770567
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC Name3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCc1ccc(N2CCN(Cc3nnc(C4CC(N)C4)n3C3CC3)CC2)cc1C
InChIInChI=1S/C22H32N6/c1-15-3-4-20(11-16(15)2)27-9-7-26(8-10-27)14-21-24-25-22(17-12-18(23)13-17)28(21)19-5-6-19/h3-4,11,17-19H,5-10,12-14,23H2,1-2H3
InChIKeyLUULSEAYKRGQCZ-UHFFFAOYSA-N
XLogP2.76
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine
CID 75453963
4-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 70768111
3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91780106
3-[4-cyclopropyl-5-[(4,4,6,6-tetramethylfuro[3,4-d]pyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91793806
3-[4-methyl-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91773371
3-[4-cyclopropyl-5-[(2,4-difluorophenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91761478
3-[4-cyclopropyl-5-[[[1-(3,5-difluorophenyl)cyclopropyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91765289
[4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593096
2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136662222
3-[4-methyl-5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91769754
3-[5-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91764234
3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole
CID 83967953

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91770567) is 3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is Cc1ccc(N2CCN(Cc3nnc(C4CC(N)C4)n3C3CC3)CC2)cc1C.
What is the InChIKey of 3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is LUULSEAYKRGQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6/c1-15-3-4-20(11-16(15)2)27-9-7-26(8-10-27)14-21-24-25-22(17-12-18(23)13-17)28(21)19-5-6-19/h3-4,11,17-19H,5-10,12-14,23H2,1-2H3.
What are the key properties of 3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 380.54 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91770567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).