1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide

C13H14ClN5O2 — CID 138032547

IUPAC1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide
SMILESNCCn1cc(C(=O)NC2COc3c(Cl)cccc32)nn1
InChIInChI=1S/C13H14ClN5O2/c14-9-3-1-2-8-11(7-21-12(8)9)16-13(20)10-6-19(5-4-15)18-17-10/h1-3,6,11H,4-5,7,15H2,(H,16,20)
InChIKeyLYHPDVUKUXXIPC-UHFFFAOYSA-N
MW307.74 g/mol
LogP0.75
Rot. Bonds4

About 1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide

1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide (PubChem CID 138032547) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide
PubChem CID138032547
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide
SMILESNCCn1cc(C(=O)NC2COc3c(Cl)cccc32)nn1
InChIInChI=1S/C13H14ClN5O2/c14-9-3-1-2-8-11(7-21-12(8)9)16-13(20)10-6-19(5-4-15)18-17-10/h1-3,6,11H,4-5,7,15H2,(H,16,20)
InChIKeyLYHPDVUKUXXIPC-UHFFFAOYSA-N
XLogP0.75
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide
CID 119043174
N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 124730162
1-(2-aminoethyl)-N-[1-(benzenesulfonyl)piperidin-4-yl]triazole-4-carboxamide
CID 70726482
1-(2-aminoethyl)-N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide
CID 70786137
1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide
CID 114417029
1-(2-aminoethyl)-N-cyclopentyloxytriazole-4-carboxamide
CID 83235479
1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide
CID 83087921
1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide
CID 114186214
1-(2-aminoethyl)-N-[(1S)-1-(3-methylphenyl)ethyl]triazole-4-carboxamide
CID 81360225
[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
CID 116583092
7-chloro-N-(2-fluoroethyl)-2,3-dihydro-1-benzofuran-3-amine
CID 131089948
1-(2-aminoethyl)-N-[(3-hydroxycyclobutyl)methyl]triazole-4-carboxamide
CID 66004025

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide (CID 138032547) is 1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide is NCCn1cc(C(=O)NC2COc3c(Cl)cccc32)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide?
The InChIKey is LYHPDVUKUXXIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c14-9-3-1-2-8-11(7-21-12(8)9)16-13(20)10-6-19(5-4-15)18-17-10/h1-3,6,11H,4-5,7,15H2,(H,16,20).
What are the key properties of 1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide?
1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide has a molecular weight of 307.74 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 138032547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).