3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea

C13H21N7O — CID 28731302

IUPAC3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea
SMILESCCCc1cc(CN(C)C(=O)Nc2ncn(CC)n2)[nH]n1
InChIInChI=1S/C13H21N7O/c1-4-6-10-7-11(17-16-10)8-19(3)13(21)15-12-14-9-20(5-2)18-12/h7,9H,4-6,8H2,1-3H3,(H,16,17)(H,15,18,21)
InChIKeyUBGWMXJQUCVWRP-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.64
Rot. Bonds6

About 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea

3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea (PubChem CID 28731302) has the molecular formula C13H21N7O and a molecular weight of 291.36 g/mol. Its IUPAC name is 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea
PubChem CID28731302
Molecular FormulaC13H21N7O
Molecular Weight291.36 g/mol
Exact Mass291.18
IUPAC Name3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea
SMILESCCCc1cc(CN(C)C(=O)Nc2ncn(CC)n2)[nH]n1
InChIInChI=1S/C13H21N7O/c1-4-6-10-7-11(17-16-10)8-19(3)13(21)15-12-14-9-20(5-2)18-12/h7,9H,4-6,8H2,1-3H3,(H,16,17)(H,15,18,21)
InChIKeyUBGWMXJQUCVWRP-UHFFFAOYSA-N
XLogP1.64
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea?
The IUPAC name of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea (CID 28731302) is 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea.
What is the SMILES notation for 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea?
The canonical SMILES for 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea is CCCc1cc(CN(C)C(=O)Nc2ncn(CC)n2)[nH]n1.
What is the InChIKey of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea?
The InChIKey is UBGWMXJQUCVWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O/c1-4-6-10-7-11(17-16-10)8-19(3)13(21)15-12-14-9-20(5-2)18-12/h7,9H,4-6,8H2,1-3H3,(H,16,17)(H,15,18,21).
What are the key properties of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea?
3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea has a molecular weight of 291.36 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea is sourced from PubChem (CID 28731302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).