1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea

C16H20N8O — CID 97434949

IUPAC1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea
SMILESCCn1ncnc1[C@H](C)NC(=O)Nc1cc(-c2ccccn2)nn1C
InChIInChI=1S/C16H20N8O/c1-4-24-15(18-10-19-24)11(2)20-16(25)21-14-9-13(22-23(14)3)12-7-5-6-8-17-12/h5-11H,4H2,1-3H3,(H2,20,21,25)/t11-/m0/s1
InChIKeyCNSBEAUWMFMADD-NSHDSACASA-N
MW340.39 g/mol
LogP1.98
Rot. Bonds5

About 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea

1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea (PubChem CID 97434949) has the molecular formula C16H20N8O and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea
PubChem CID97434949
Molecular FormulaC16H20N8O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea
SMILESCCn1ncnc1[C@H](C)NC(=O)Nc1cc(-c2ccccn2)nn1C
InChIInChI=1S/C16H20N8O/c1-4-24-15(18-10-19-24)11(2)20-16(25)21-14-9-13(22-23(14)3)12-7-5-6-8-17-12/h5-11H,4H2,1-3H3,(H2,20,21,25)/t11-/m0/s1
InChIKeyCNSBEAUWMFMADD-NSHDSACASA-N
XLogP1.98
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea
CID 72873863
1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97454009
1-(1-ethyltriazol-4-yl)-3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97454722
4-chloro-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide
CID 126448966
4-chloro-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide
CID 126448965
N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide
CID 97453184
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97435717
N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 91770168
4-[[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 125437669
1-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]urea
CID 97276719
1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea
CID 72930844
N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-(4-pyrimidin-2-ylpyrazol-1-yl)acetamide
CID 46995367

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea?
The IUPAC name of 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea (CID 97434949) is 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea is CCn1ncnc1[C@H](C)NC(=O)Nc1cc(-c2ccccn2)nn1C.
What is the InChIKey of 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea?
The InChIKey is CNSBEAUWMFMADD-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N8O/c1-4-24-15(18-10-19-24)11(2)20-16(25)21-14-9-13(22-23(14)3)12-7-5-6-8-17-12/h5-11H,4H2,1-3H3,(H2,20,21,25)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea?
1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea has a molecular weight of 340.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea is sourced from PubChem (CID 97434949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).