1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane

C12H21N5O2S — CID 154883083

IUPAC1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(CCn2nccn2)CC1
InChIInChI=1S/C12H21N5O2S/c18-20(19,12-2-3-12)16-7-1-6-15(8-10-16)9-11-17-13-4-5-14-17/h4-5,12H,1-3,6-11H2
InChIKeyIHYJAIXTEPOSFH-UHFFFAOYSA-N
MW299.40 g/mol
LogP-0.22
Rot. Bonds5

About 1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane

1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane (PubChem CID 154883083) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane
PubChem CID154883083
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(CCn2nccn2)CC1
InChIInChI=1S/C12H21N5O2S/c18-20(19,12-2-3-12)16-7-1-6-15(8-10-16)9-11-17-13-4-5-14-17/h4-5,12H,1-3,6-11H2
InChIKeyIHYJAIXTEPOSFH-UHFFFAOYSA-N
XLogP-0.22
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-(cyclopropylsulfonyl)pyrrolidin-3-yl)-2H-1,2,3-triazole
CID 121178812
1-(cyclopropanesulfonyl)-4-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1,4-diazepane
CID 154883082

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane?
The IUPAC name of 1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane (CID 154883083) is 1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane is O=S(=O)(C1CC1)N1CCCN(CCn2nccn2)CC1.
What is the InChIKey of 1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane?
The InChIKey is IHYJAIXTEPOSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c18-20(19,12-2-3-12)16-7-1-6-15(8-10-16)9-11-17-13-4-5-14-17/h4-5,12H,1-3,6-11H2.
What are the key properties of 1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane?
1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane has a molecular weight of 299.40 g/mol, XLogP of -0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 154883083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).