1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea

C18H25N5O2 — CID 71858476

IUPAC1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea
SMILESCc1nc(C)n(Cc2cccc(NC(=O)NC(C)(CO)C3CC3)c2)n1
InChIInChI=1S/C18H25N5O2/c1-12-19-13(2)23(22-12)10-14-5-4-6-16(9-14)20-17(25)21-18(3,11-24)15-7-8-15/h4-6,9,15,24H,7-8,10-11H2,1-3H3,(H2,20,21,25)
InChIKeyYEFDEYVIZLEOIA-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.23
Rot. Bonds6

About 1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea

1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea (PubChem CID 71858476) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea
PubChem CID71858476
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea
SMILESCc1nc(C)n(Cc2cccc(NC(=O)NC(C)(CO)C3CC3)c2)n1
InChIInChI=1S/C18H25N5O2/c1-12-19-13(2)23(22-12)10-14-5-4-6-16(9-14)20-17(25)21-18(3,11-24)15-7-8-15/h4-6,9,15,24H,7-8,10-11H2,1-3H3,(H2,20,21,25)
InChIKeyYEFDEYVIZLEOIA-UHFFFAOYSA-N
XLogP2.23
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 111976294
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-(3-fluorophenyl)urea
CID 111976013
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea
CID 71976448
2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120801241
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-(3-piperidin-1-ylphenyl)urea
CID 111976343
N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide
CID 166227798
3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
CID 91660455
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-(1-methylsulfanylethyl)phenyl]urea
CID 71858486
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-(4-fluorophenyl)urea
CID 111976036
2-cyclopropyl-2-[[3-(methylaminomethyl)phenyl]carbamoylamino]propanoic acid
CID 61408631
5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile
CID 75381843
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
CID 111976450

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea (CID 71858476) is 1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea is Cc1nc(C)n(Cc2cccc(NC(=O)NC(C)(CO)C3CC3)c2)n1.
What is the InChIKey of 1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea?
The InChIKey is YEFDEYVIZLEOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12-19-13(2)23(22-12)10-14-5-4-6-16(9-14)20-17(25)21-18(3,11-24)15-7-8-15/h4-6,9,15,24H,7-8,10-11H2,1-3H3,(H2,20,21,25).
What are the key properties of 1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea?
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea has a molecular weight of 343.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 71858476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).