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

C20H26N8 — CID 91769754

IUPAC3-[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
SMILESCn1c(CN2CCc3nnc(-c4ccccc4)n3CC2)nnc1C1CC(N)C1
InChIInChI=1S/C20H26N8/c1-26-18(23-24-19(26)15-11-16(21)12-15)13-27-8-7-17-22-25-20(28(17)10-9-27)14-5-3-2-4-6-14/h2-6,15-16H,7-13,21H2,1H3
InChIKeyKWNBWQZDGOFGIZ-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.34
Rot. Bonds4

About 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

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 (PubChem CID 91769754) has the molecular formula C20H26N8 and a molecular weight of 378.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID91769754
Molecular FormulaC20H26N8
Molecular Weight378.48 g/mol
Exact Mass378.23
IUPAC Name3-[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
SMILESCn1c(CN2CCc3nnc(-c4ccccc4)n3CC2)nnc1C1CC(N)C1
InChIInChI=1S/C20H26N8/c1-26-18(23-24-19(26)15-11-16(21)12-15)13-27-8-7-17-22-25-20(28(17)10-9-27)14-5-3-2-4-6-14/h2-6,15-16H,7-13,21H2,1H3
InChIKeyKWNBWQZDGOFGIZ-UHFFFAOYSA-N
XLogP1.34
TPSA90.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[5-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91764234
3-[4-methyl-5-[(4-propylpiperidin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91782942
1-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 91761605
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
4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol
CID 126463339
3-[4-methyl-5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91777665
5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole
CID 91828935
7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 29208717
1-[[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]methyl]piperidin-4-amine
CID 167878660
1-[(2-methylphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72928742
[2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol
CID 91767706

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(CN2CCc3nnc(-c4ccccc4)n3CC2)nnc1C1CC(N)C1.
What is the InChIKey of 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?
The InChIKey is KWNBWQZDGOFGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8/c1-26-18(23-24-19(26)15-11-16(21)12-15)13-27-8-7-17-22-25-20(28(17)10-9-27)14-5-3-2-4-6-14/h2-6,15-16H,7-13,21H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 378.48 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91769754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).