N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide

C14H18N4O2S — CID 2104479

IUPACN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C14H18N4O2S/c1-21(19,20)17-12-8-6-11(7-9-12)14-16-15-13-5-3-2-4-10-18(13)14/h6-9,17H,2-5,10H2,1H3
InChIKeyDLBAZZHSIFNMKH-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.04
Rot. Bonds3

About N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide

N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide (PubChem CID 2104479) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide
PubChem CID2104479
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C14H18N4O2S/c1-21(19,20)17-12-8-6-11(7-9-12)14-16-15-13-5-3-2-4-10-18(13)14/h6-9,17H,2-5,10H2,1H3
InChIKeyDLBAZZHSIFNMKH-UHFFFAOYSA-N
XLogP2.04
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide (CID 2104479) is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide?
The InChIKey is DLBAZZHSIFNMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-21(19,20)17-12-8-6-11(7-9-12)14-16-15-13-5-3-2-4-10-18(13)14/h6-9,17H,2-5,10H2,1H3.
What are the key properties of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide?
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide has a molecular weight of 306.39 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 2104479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).