1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea

C16H23N5O2 — CID 71984887

IUPAC1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea
SMILESCC(C)OCc1cccc(NC(=O)N(C)Cc2ncnn2C)c1
InChIInChI=1S/C16H23N5O2/c1-12(2)23-10-13-6-5-7-14(8-13)19-16(22)20(3)9-15-17-11-18-21(15)4/h5-8,11-12H,9-10H2,1-4H3,(H,19,22)
InChIKeyHUWKFVHZXYCBRX-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.40
Rot. Bonds6

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

1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea (PubChem CID 71984887) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea
PubChem CID71984887
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea
SMILESCC(C)OCc1cccc(NC(=O)N(C)Cc2ncnn2C)c1
InChIInChI=1S/C16H23N5O2/c1-12(2)23-10-13-6-5-7-14(8-13)19-16(22)20(3)9-15-17-11-18-21(15)4/h5-8,11-12H,9-10H2,1-4H3,(H,19,22)
InChIKeyHUWKFVHZXYCBRX-UHFFFAOYSA-N
XLogP2.40
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea?
The IUPAC name of 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea (CID 71984887) is 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea?
The canonical SMILES for 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea is CC(C)OCc1cccc(NC(=O)N(C)Cc2ncnn2C)c1.
What is the InChIKey of 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea?
The InChIKey is HUWKFVHZXYCBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12(2)23-10-13-6-5-7-14(8-13)19-16(22)20(3)9-15-17-11-18-21(15)4/h5-8,11-12H,9-10H2,1-4H3,(H,19,22).
What are the key properties of 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea?
1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea has a molecular weight of 317.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea is sourced from PubChem (CID 71984887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).