1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea

C16H20ClN5O2 — CID 71972782

IUPAC1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
SMILESCCOc1c(Cl)cccc1NC(=O)NCCc1nnc2n1CCC2
InChIInChI=1S/C16H20ClN5O2/c1-2-24-15-11(17)5-3-6-12(15)19-16(23)18-9-8-14-21-20-13-7-4-10-22(13)14/h3,5-6H,2,4,7-10H2,1H3,(H2,18,19,23)
InChIKeyNVFPFAGXQWJZRS-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.64
Rot. Bonds6

About 1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea

1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea (PubChem CID 71972782) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
PubChem CID71972782
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
SMILESCCOc1c(Cl)cccc1NC(=O)NCCc1nnc2n1CCC2
InChIInChI=1S/C16H20ClN5O2/c1-2-24-15-11(17)5-3-6-12(15)19-16(23)18-9-8-14-21-20-13-7-4-10-22(13)14/h3,5-6H,2,4,7-10H2,1H3,(H2,18,19,23)
InChIKeyNVFPFAGXQWJZRS-UHFFFAOYSA-N
XLogP2.64
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 86987108
1-(3-chloro-2-ethoxyphenyl)-3-(2-hydroxyethyl)urea
CID 47442366
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 16609027
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CID 47016858
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 60554213
1-(3-chloro-2-ethoxyphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437655
1-(3-chloro-2-ethoxyphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103677
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
2-(3-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 51304479
1-(4-methoxyphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 51326159
2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 55576052
N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide
CID 86988340

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea (CID 71972782) is 1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea is CCOc1c(Cl)cccc1NC(=O)NCCc1nnc2n1CCC2.
What is the InChIKey of 1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea?
The InChIKey is NVFPFAGXQWJZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-2-24-15-11(17)5-3-6-12(15)19-16(23)18-9-8-14-21-20-13-7-4-10-22(13)14/h3,5-6H,2,4,7-10H2,1H3,(H2,18,19,23).
What are the key properties of 1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea?
1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea has a molecular weight of 349.82 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea is sourced from PubChem (CID 71972782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).