1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea

C21H26N6O3 — CID 146131702

IUPAC1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea
SMILESCN(C)CC(O)COc1ccc(NC(=O)Nc2ccccc2Cn2cncn2)cc1
InChIInChI=1S/C21H26N6O3/c1-26(2)12-18(28)13-30-19-9-7-17(8-10-19)24-21(29)25-20-6-4-3-5-16(20)11-27-15-22-14-23-27/h3-10,14-15,18,28H,11-13H2,1-2H3,(H2,24,25,29)
InChIKeyIJGYJEICVQVJGY-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.27
Rot. Bonds9

About 1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea

1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea (PubChem CID 146131702) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea
PubChem CID146131702
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea
SMILESCN(C)CC(O)COc1ccc(NC(=O)Nc2ccccc2Cn2cncn2)cc1
InChIInChI=1S/C21H26N6O3/c1-26(2)12-18(28)13-30-19-9-7-17(8-10-19)24-21(29)25-20-6-4-3-5-16(20)11-27-15-22-14-23-27/h3-10,14-15,18,28H,11-13H2,1-2H3,(H2,24,25,29)
InChIKeyIJGYJEICVQVJGY-UHFFFAOYSA-N
XLogP2.27
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-pyridin-2-ylurea
CID 94818055
1-benzyl-3-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]urea
CID 94813696
1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1H-pyrazol-4-yl)urea
CID 47085454
1-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1,3-thiazol-2-yl)urea
CID 95045659
(2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide
CID 124846633
1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 111336516
1-[1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2-methoxyphenyl)urea
CID 95330365
1-(dimethylamino)-3-[4-(pyrimidin-2-ylamino)phenoxy]propan-2-ol
CID 158905883
2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 55907363
(2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide
CID 96536863
1-[1-[(2R)-3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2-ethoxy-3-pyridinyl)urea
CID 95615911
4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid
CID 18186473

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
The IUPAC name of 1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea (CID 146131702) is 1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea is CN(C)CC(O)COc1ccc(NC(=O)Nc2ccccc2Cn2cncn2)cc1.
What is the InChIKey of 1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
The InChIKey is IJGYJEICVQVJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-26(2)12-18(28)13-30-19-9-7-17(8-10-19)24-21(29)25-20-6-4-3-5-16(20)11-27-15-22-14-23-27/h3-10,14-15,18,28H,11-13H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea has a molecular weight of 410.48 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-[2-(1,2,4-triazol-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 146131702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).