1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea

C16H20N6O — CID 99715508

IUPAC1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
SMILESCCN(C[C@@H](C)C#N)C(=O)Nc1cccc(-c2ncn(C)n2)c1
InChIInChI=1S/C16H20N6O/c1-4-22(10-12(2)9-17)16(23)19-14-7-5-6-13(8-14)15-18-11-21(3)20-15/h5-8,11-12H,4,10H2,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeyGZTQLQAXEGMHMC-LBPRGKRZSA-N
MW312.38 g/mol
LogP2.50
Rot. Bonds5

About 1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea

1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea (PubChem CID 99715508) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
PubChem CID99715508
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
SMILESCCN(C[C@@H](C)C#N)C(=O)Nc1cccc(-c2ncn(C)n2)c1
InChIInChI=1S/C16H20N6O/c1-4-22(10-12(2)9-17)16(23)19-14-7-5-6-13(8-14)15-18-11-21(3)20-15/h5-8,11-12H,4,10H2,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeyGZTQLQAXEGMHMC-LBPRGKRZSA-N
XLogP2.50
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea with MolForge

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Related Compounds

4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide
CID 94205574
5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63157995
2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid
CID 115296818
1-methyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-(1,3-thiazol-4-ylmethyl)urea
CID 86797483
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 86797514
4-ethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 136522591
3-[(3-carbamoylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107809460
2-(2,2-difluoroethoxy)-N-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-3-carboxamide
CID 154779558
3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea
CID 54990972
1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 86797527
N-(2-cyanopropyl)-N-ethyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 60514491
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The IUPAC name of 1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea (CID 99715508) is 1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The canonical SMILES for 1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea is CCN(C[C@@H](C)C#N)C(=O)Nc1cccc(-c2ncn(C)n2)c1.
What is the InChIKey of 1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The InChIKey is GZTQLQAXEGMHMC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N6O/c1-4-22(10-12(2)9-17)16(23)19-14-7-5-6-13(8-14)15-18-11-21(3)20-15/h5-8,11-12H,4,10H2,1-3H3,(H,19,23)/t12-/m0/s1.
What are the key properties of 1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea has a molecular weight of 312.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea is sourced from PubChem (CID 99715508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).