1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea

C16H22ClN5O2 — CID 125169465

IUPAC1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCCn1ncnc1[C@H](C)NC(=O)Nc1cccc(Cl)c1OCC
InChIInChI=1S/C16H22ClN5O2/c1-4-9-22-15(18-10-19-22)11(3)20-16(23)21-13-8-6-7-12(17)14(13)24-5-2/h6-8,10-11H,4-5,9H2,1-3H3,(H2,20,21,23)/t11-/m0/s1
InChIKeyXKODLNXMLSQXOG-NSHDSACASA-N
MW351.84 g/mol
LogP3.62
Rot. Bonds7

About 1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea

1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 125169465) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is 1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID125169465
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Name1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCCn1ncnc1[C@H](C)NC(=O)Nc1cccc(Cl)c1OCC
InChIInChI=1S/C16H22ClN5O2/c1-4-9-22-15(18-10-19-22)11(3)20-16(23)21-13-8-6-7-12(17)14(13)24-5-2/h6-8,10-11H,4-5,9H2,1-3H3,(H2,20,21,23)/t11-/m0/s1
InChIKeyXKODLNXMLSQXOG-NSHDSACASA-N
XLogP3.62
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea with MolForge

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Related Compounds

methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate
CID 125175288
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97435717
1-(2,5-dichloro-4-ethoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409289
1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(4-chlorophenyl)ethyl]urea
CID 60600676
4-chloro-1-methyl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]pyrazole-5-carboxamide
CID 122563851
1-(3-chloro-2-ethoxyphenyl)-3-(2-hydroxyethyl)urea
CID 47442366
6-oxo-N-[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1H-pyridine-2-carboxamide
CID 124907211
N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide
CID 97453184
2-methylsulfonyl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 122570467
N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 125439874
N-[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 125439875
2-(4-methylpyrazol-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 122567315

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea (CID 125169465) is 1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea is CCCn1ncnc1[C@H](C)NC(=O)Nc1cccc(Cl)c1OCC.
What is the InChIKey of 1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is XKODLNXMLSQXOG-NSHDSACASA-N. The full InChI is InChI=1S/C16H22ClN5O2/c1-4-9-22-15(18-10-19-22)11(3)20-16(23)21-13-8-6-7-12(17)14(13)24-5-2/h6-8,10-11H,4-5,9H2,1-3H3,(H2,20,21,23)/t11-/m0/s1.
What are the key properties of 1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea?
1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 351.84 g/mol, XLogP of 3.62, 7 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-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 125169465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).