3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea

C17H25N5O2 — CID 91660455

IUPAC3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
SMILESCc1nc(C)n(Cc2cccc(NC(=O)N(CCO)C(C)C)c2)n1
InChIInChI=1S/C17H25N5O2/c1-12(2)21(8-9-23)17(24)19-16-7-5-6-15(10-16)11-22-14(4)18-13(3)20-22/h5-7,10,12,23H,8-9,11H2,1-4H3,(H,19,24)
InChIKeyVTBWJFAWBXFMPQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.18
Rot. Bonds6

About 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea

3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea (PubChem CID 91660455) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
PubChem CID91660455
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
SMILESCc1nc(C)n(Cc2cccc(NC(=O)N(CCO)C(C)C)c2)n1
InChIInChI=1S/C17H25N5O2/c1-12(2)21(8-9-23)17(24)19-16-7-5-6-15(10-16)11-22-14(4)18-13(3)20-22/h5-7,10,12,23H,8-9,11H2,1-4H3,(H,19,24)
InChIKeyVTBWJFAWBXFMPQ-UHFFFAOYSA-N
XLogP2.18
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea with MolForge

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Related Compounds

1-(2-hydroxyethyl)-1-propan-2-yl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 75521639
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea
CID 71858476
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea
CID 71976448
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CID 120801241
1-cyclopropyl-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)urea
CID 111110138
5-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653024
N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 62448275
3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340617
N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide
CID 166227798
5-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-2,2-dimethylpentanenitrile
CID 75381843
1-benzyl-3-(3-methylphenyl)-1-propan-2-ylurea
CID 51295493
1-(3-aminopropyl)-3-(3-methylphenyl)-1-propan-2-ylurea
CID 43137073

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea?
The IUPAC name of 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea (CID 91660455) is 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea?
The canonical SMILES for 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea is Cc1nc(C)n(Cc2cccc(NC(=O)N(CCO)C(C)C)c2)n1.
What is the InChIKey of 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea?
The InChIKey is VTBWJFAWBXFMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12(2)21(8-9-23)17(24)19-16-7-5-6-15(10-16)11-22-14(4)18-13(3)20-22/h5-7,10,12,23H,8-9,11H2,1-4H3,(H,19,24).
What are the key properties of 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea?
3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea has a molecular weight of 331.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea is sourced from PubChem (CID 91660455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).