1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea

C17H25N5O2 — CID 53499488

IUPAC1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea
SMILESCC(C)Oc1ccccc1C(C)NC(=O)NC(C)c1nncn1C
InChIInChI=1S/C17H25N5O2/c1-11(2)24-15-9-7-6-8-14(15)12(3)19-17(23)20-13(4)16-21-18-10-22(16)5/h6-13H,1-5H3,(H2,19,20,23)
InChIKeyMDUPBNSUULOQSR-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.72
Rot. Bonds6

About 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea

1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea (PubChem CID 53499488) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea
PubChem CID53499488
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea
SMILESCC(C)Oc1ccccc1C(C)NC(=O)NC(C)c1nncn1C
InChIInChI=1S/C17H25N5O2/c1-11(2)24-15-9-7-6-8-14(15)12(3)19-17(23)20-13(4)16-21-18-10-22(16)5/h6-13H,1-5H3,(H2,19,20,23)
InChIKeyMDUPBNSUULOQSR-UHFFFAOYSA-N
XLogP2.72
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea?
The IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea (CID 53499488) is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea?
The canonical SMILES for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea is CC(C)Oc1ccccc1C(C)NC(=O)NC(C)c1nncn1C.
What is the InChIKey of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea?
The InChIKey is MDUPBNSUULOQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-11(2)24-15-9-7-6-8-14(15)12(3)19-17(23)20-13(4)16-21-18-10-22(16)5/h6-13H,1-5H3,(H2,19,20,23).
What are the key properties of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea?
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea has a molecular weight of 331.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea is sourced from PubChem (CID 53499488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).