1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea

C17H29N5O2 — CID 135368632

IUPAC1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea
SMILESCCn1c(CCCNC(=O)NC2CCOCC2C)nnc1C1CC1
InChIInChI=1S/C17H29N5O2/c1-3-22-15(20-21-16(22)13-6-7-13)5-4-9-18-17(23)19-14-8-10-24-11-12(14)2/h12-14H,3-11H2,1-2H3,(H2,18,19,23)
InChIKeyZMHGIDHEFVINCI-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.83
Rot. Bonds7

About 1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea

1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea (PubChem CID 135368632) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea.

Molecular Properties

Compound Name1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea
PubChem CID135368632
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea
SMILESCCn1c(CCCNC(=O)NC2CCOCC2C)nnc1C1CC1
InChIInChI=1S/C17H29N5O2/c1-3-22-15(20-21-16(22)13-6-7-13)5-4-9-18-17(23)19-14-8-10-24-11-12(14)2/h12-14H,3-11H2,1-2H3,(H2,18,19,23)
InChIKeyZMHGIDHEFVINCI-UHFFFAOYSA-N
XLogP1.83
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea?
The IUPAC name of 1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea (CID 135368632) is 1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea.
What is the SMILES notation for 1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea?
The canonical SMILES for 1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea is CCn1c(CCCNC(=O)NC2CCOCC2C)nnc1C1CC1.
What is the InChIKey of 1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea?
The InChIKey is ZMHGIDHEFVINCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-3-22-15(20-21-16(22)13-6-7-13)5-4-9-18-17(23)19-14-8-10-24-11-12(14)2/h12-14H,3-11H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea?
1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea has a molecular weight of 335.45 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)propyl]-3-(3-methyloxan-4-yl)urea is sourced from PubChem (CID 135368632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).