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

C14H26N6O2S — CID 91762002

IUPAC3-[4-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCn1c(CN2CCCN(S(C)(=O)=O)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C14H26N6O2S/c1-18-13(16-17-14(18)11-8-12(15)9-11)10-19-4-3-5-20(7-6-19)23(2,21)22/h11-12H,3-10,15H2,1-2H3
InChIKeyXYOPOPSSUBLDJC-UHFFFAOYSA-N
MW342.47 g/mol
LogP-0.51
Rot. Bonds4

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

3-[4-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91762002) has the molecular formula C14H26N6O2S and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-[4-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91762002
Molecular FormulaC14H26N6O2S
Molecular Weight342.47 g/mol
Exact Mass342.18
IUPAC Name3-[4-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCn1c(CN2CCCN(S(C)(=O)=O)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C14H26N6O2S/c1-18-13(16-17-14(18)11-8-12(15)9-11)10-19-4-3-5-20(7-6-19)23(2,21)22/h11-12H,3-10,15H2,1-2H3
InChIKeyXYOPOPSSUBLDJC-UHFFFAOYSA-N
XLogP-0.51
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91762002) is 3-[4-methyl-5-[(4-methylsulfonyl-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-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is Cn1c(CN2CCCN(S(C)(=O)=O)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is XYOPOPSSUBLDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O2S/c1-18-13(16-17-14(18)11-8-12(15)9-11)10-19-4-3-5-20(7-6-19)23(2,21)22/h11-12H,3-10,15H2,1-2H3.
What are the key properties of 3-[4-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 342.47 g/mol, XLogP of -0.51, 4 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-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91762002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).