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

C16H28N6O2S — CID 91766706

IUPAC3-[4-cyclopropyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCS(=O)(=O)N1CCCN(Cc2nnc(C3CC(N)C3)n2C2CC2)CC1
InChIInChI=1S/C16H28N6O2S/c1-25(23,24)21-6-2-5-20(7-8-21)11-15-18-19-16(12-9-13(17)10-12)22(15)14-3-4-14/h12-14H,2-11,17H2,1H3
InChIKeyMTGQOWKRSADBSJ-UHFFFAOYSA-N
MW368.51 g/mol
LogP0.28
Rot. Bonds5

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

3-[4-cyclopropyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91766706) has the molecular formula C16H28N6O2S and a molecular weight of 368.51 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91766706
Molecular FormulaC16H28N6O2S
Molecular Weight368.51 g/mol
Exact Mass368.20
IUPAC Name3-[4-cyclopropyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCS(=O)(=O)N1CCCN(Cc2nnc(C3CC(N)C3)n2C2CC2)CC1
InChIInChI=1S/C16H28N6O2S/c1-25(23,24)21-6-2-5-20(7-8-21)11-15-18-19-16(12-9-13(17)10-12)22(15)14-3-4-14/h12-14H,2-11,17H2,1H3
InChIKeyMTGQOWKRSADBSJ-UHFFFAOYSA-N
XLogP0.28
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-cyclopropyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91766706) is 3-[4-cyclopropyl-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-cyclopropyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-cyclopropyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is CS(=O)(=O)N1CCCN(Cc2nnc(C3CC(N)C3)n2C2CC2)CC1.
What is the InChIKey of 3-[4-cyclopropyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is MTGQOWKRSADBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2S/c1-25(23,24)21-6-2-5-20(7-8-21)11-15-18-19-16(12-9-13(17)10-12)22(15)14-3-4-14/h12-14H,2-11,17H2,1H3.
What are the key properties of 3-[4-cyclopropyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-cyclopropyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 368.51 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91766706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).