1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea

C14H15Cl2N5O — CID 75453691

IUPAC1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea
SMILESO=C(NCCn1ccnn1)NC1CCc2c1ccc(Cl)c2Cl
InChIInChI=1S/C14H15Cl2N5O/c15-11-3-1-9-10(13(11)16)2-4-12(9)19-14(22)17-5-7-21-8-6-18-20-21/h1,3,6,8,12H,2,4-5,7H2,(H2,17,19,22)
InChIKeyCXNRJAPNIQRYHR-UHFFFAOYSA-N
MW340.21 g/mol
LogP2.57
Rot. Bonds4

About 1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea

1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea (PubChem CID 75453691) has the molecular formula C14H15Cl2N5O and a molecular weight of 340.21 g/mol. Its IUPAC name is 1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea
PubChem CID75453691
Molecular FormulaC14H15Cl2N5O
Molecular Weight340.21 g/mol
Exact Mass339.07
IUPAC Name1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea
SMILESO=C(NCCn1ccnn1)NC1CCc2c1ccc(Cl)c2Cl
InChIInChI=1S/C14H15Cl2N5O/c15-11-3-1-9-10(13(11)16)2-4-12(9)19-14(22)17-5-7-21-8-6-18-20-21/h1,3,6,8,12H,2,4-5,7H2,(H2,17,19,22)
InChIKeyCXNRJAPNIQRYHR-UHFFFAOYSA-N
XLogP2.57
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea?
The IUPAC name of 1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea (CID 75453691) is 1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea?
The canonical SMILES for 1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea is O=C(NCCn1ccnn1)NC1CCc2c1ccc(Cl)c2Cl.
What is the InChIKey of 1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea?
The InChIKey is CXNRJAPNIQRYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5O/c15-11-3-1-9-10(13(11)16)2-4-12(9)19-14(22)17-5-7-21-8-6-18-20-21/h1,3,6,8,12H,2,4-5,7H2,(H2,17,19,22).
What are the key properties of 1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea?
1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea has a molecular weight of 340.21 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(triazol-1-yl)ethyl]urea is sourced from PubChem (CID 75453691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).