3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

C16H27N7O2 — CID 121496352

IUPAC3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCOCCn1cnnc1C(C)NC(=O)N(C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C16H27N7O2/c1-11-14(13(3)22(5)20-11)9-21(4)16(24)18-12(2)15-19-17-10-23(15)7-8-25-6/h10,12H,7-9H2,1-6H3,(H,18,24)
InChIKeySKRBHTBJFGTXCR-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.18
Rot. Bonds7

About 3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 121496352) has the molecular formula C16H27N7O2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
PubChem CID121496352
Molecular FormulaC16H27N7O2
Molecular Weight349.44 g/mol
Exact Mass349.22
IUPAC Name3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCOCCn1cnnc1C(C)NC(=O)N(C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C16H27N7O2/c1-11-14(13(3)22(5)20-11)9-21(4)16(24)18-12(2)15-19-17-10-23(15)7-8-25-6/h10,12H,7-9H2,1-6H3,(H,18,24)
InChIKeySKRBHTBJFGTXCR-UHFFFAOYSA-N
XLogP1.18
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 121496352) is 3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is COCCn1cnnc1C(C)NC(=O)N(C)Cc1c(C)nn(C)c1C.
What is the InChIKey of 3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The InChIKey is SKRBHTBJFGTXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O2/c1-11-14(13(3)22(5)20-11)9-21(4)16(24)18-12(2)15-19-17-10-23(15)7-8-25-6/h10,12H,7-9H2,1-6H3,(H,18,24).
What are the key properties of 3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea has a molecular weight of 349.44 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 121496352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).