3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C17H31N7O2S — CID 91778496

IUPAC3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCn1c(CN2CCCN(S(=O)(=O)N3CCCC3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C17H31N7O2S/c1-21-16(19-20-17(21)14-11-15(18)12-14)13-22-5-4-8-24(10-9-22)27(25,26)23-6-2-3-7-23/h14-15H,2-13,18H2,1H3
InChIKeyMRDORKQVWGRWMQ-UHFFFAOYSA-N
MW397.55 g/mol
LogP-0.13
Rot. Bonds5

About 3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91778496) has the molecular formula C17H31N7O2S and a molecular weight of 397.55 g/mol. Its IUPAC name is 3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91778496
Molecular FormulaC17H31N7O2S
Molecular Weight397.55 g/mol
Exact Mass397.23
IUPAC Name3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCn1c(CN2CCCN(S(=O)(=O)N3CCCC3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C17H31N7O2S/c1-21-16(19-20-17(21)14-11-15(18)12-14)13-22-5-4-8-24(10-9-22)27(25,26)23-6-2-3-7-23/h14-15H,2-13,18H2,1H3
InChIKeyMRDORKQVWGRWMQ-UHFFFAOYSA-N
XLogP-0.13
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine 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

N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide
CID 110262953
trans-3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91794902
N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
CID 45167549
cis-3-(4-cyclopropyl-5-{[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl}-4H-1,2,4-triazol-3-yl)cyclobutanamine
CID 91775809
3-[1-(dipropylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 45821875
3-[1-(diethylsulfamoylamino)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 51080462
N,N-dimethyl-N'-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]sulfamide
CID 56703914
N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 72129889
[trans-3-(4-methyl-5-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]methyl}-4H-1,2,4-triazol-3-yl)cyclobutyl]amine
CID 91762002
[trans-3-(4-cyclopropyl-5-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]methyl}-4H-1,2,4-triazol-3-yl)cyclobutyl]amine
CID 91766706
(cis-3-{5-[(4-azepan-1-ylpiperidin-1-yl)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}cyclobutyl)amine
CID 91769174
N-(1-{[5-(cis-3-aminocyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-yl)methanesulfonamide
CID 91777790

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91778496) is 3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is Cn1c(CN2CCCN(S(=O)(=O)N3CCCC3)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is MRDORKQVWGRWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O2S/c1-21-16(19-20-17(21)14-11-15(18)12-14)13-22-5-4-8-24(10-9-22)27(25,26)23-6-2-3-7-23/h14-15H,2-13,18H2,1H3.
What are the key properties of 3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 397.55 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91778496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).