3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea

C16H29N5O2 — CID 71867637

IUPAC3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea
SMILESCCc1nncn1CCNC(=O)N(C)C1CC(C)(OC)C1(C)C
InChIInChI=1S/C16H29N5O2/c1-7-13-19-18-11-21(13)9-8-17-14(22)20(5)12-10-16(4,23-6)15(12,2)3/h11-12H,7-10H2,1-6H3,(H,17,22)
InChIKeyHSIUPMSLKAVDNS-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.69
Rot. Bonds6

About 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea (PubChem CID 71867637) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea.

Molecular Properties

Compound Name3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea
PubChem CID71867637
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea
SMILESCCc1nncn1CCNC(=O)N(C)C1CC(C)(OC)C1(C)C
InChIInChI=1S/C16H29N5O2/c1-7-13-19-18-11-21(13)9-8-17-14(22)20(5)12-10-16(4,23-6)15(12,2)3/h11-12H,7-10H2,1-6H3,(H,17,22)
InChIKeyHSIUPMSLKAVDNS-UHFFFAOYSA-N
XLogP1.69
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea?
The IUPAC name of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea (CID 71867637) is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea.
What is the SMILES notation for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea?
The canonical SMILES for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea is CCc1nncn1CCNC(=O)N(C)C1CC(C)(OC)C1(C)C.
What is the InChIKey of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea?
The InChIKey is HSIUPMSLKAVDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-7-13-19-18-11-21(13)9-8-17-14(22)20(5)12-10-16(4,23-6)15(12,2)3/h11-12H,7-10H2,1-6H3,(H,17,22).
What are the key properties of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea?
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea has a molecular weight of 323.44 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea is sourced from PubChem (CID 71867637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).