1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid

C14H21N3O2 — CID 55125890

IUPAC1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nnc3n2CCCCC3)CCCC1
InChIInChI=1S/C14H21N3O2/c18-13(19)14(7-3-4-8-14)10-12-16-15-11-6-2-1-5-9-17(11)12/h1-10H2,(H,18,19)
InChIKeyQBVHHURDWHPTLU-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.19
Rot. Bonds3

About 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid

1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid (PubChem CID 55125890) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid
PubChem CID55125890
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nnc3n2CCCCC3)CCCC1
InChIInChI=1S/C14H21N3O2/c18-13(19)14(7-3-4-8-14)10-12-16-15-11-6-2-1-5-9-17(11)12/h1-10H2,(H,18,19)
InChIKeyQBVHHURDWHPTLU-UHFFFAOYSA-N
XLogP2.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

5H,6H,7H,8H,9H-[1,2,4]Triazolo[4,3-a]azepine-7-carboxylic acid
CID 126815797
1-[(4-Propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 55108623
3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid
CID 55156732
1-[(4-Cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 61362188
1-[(4-Cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 61362393
1-[(4-Cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 61362975
1-[(5-Methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
CID 61375891
1-[(5-Methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 61375892
2-[1-[(5-Methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid
CID 61376271
1-[(4-Ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 61376472
1-[(5-Methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 61376670
1-[(4-Ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
CID 61376674

Frequently Asked Questions

What is the IUPAC name of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid (CID 55125890) is 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid is O=C(O)C1(Cc2nnc3n2CCCCC3)CCCC1.
What is the InChIKey of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid?
The InChIKey is QBVHHURDWHPTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c18-13(19)14(7-3-4-8-14)10-12-16-15-11-6-2-1-5-9-17(11)12/h1-10H2,(H,18,19).
What are the key properties of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid?
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 55125890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).