1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea

C12H21N5O — CID 119070667

IUPAC1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea
SMILESCCCN(CC1CC1)C(=O)NCc1n[nH]c(C)n1
InChIInChI=1S/C12H21N5O/c1-3-6-17(8-10-4-5-10)12(18)13-7-11-14-9(2)15-16-11/h10H,3-8H2,1-2H3,(H,13,18)(H,14,15,16)
InChIKeyOVSNVHUNHCIJGA-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.44
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea

1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea (PubChem CID 119070667) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea
PubChem CID119070667
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea
SMILESCCCN(CC1CC1)C(=O)NCc1n[nH]c(C)n1
InChIInChI=1S/C12H21N5O/c1-3-6-17(8-10-4-5-10)12(18)13-7-11-14-9(2)15-16-11/h10H,3-8H2,1-2H3,(H,13,18)(H,14,15,16)
InChIKeyOVSNVHUNHCIJGA-UHFFFAOYSA-N
XLogP1.44
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea?
The IUPAC name of 1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea (CID 119070667) is 1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea is CCCN(CC1CC1)C(=O)NCc1n[nH]c(C)n1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea?
The InChIKey is OVSNVHUNHCIJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-3-6-17(8-10-4-5-10)12(18)13-7-11-14-9(2)15-16-11/h10H,3-8H2,1-2H3,(H,13,18)(H,14,15,16).
What are the key properties of 1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea?
1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea has a molecular weight of 251.33 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-propylurea is sourced from PubChem (CID 119070667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).