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

C16H19N5O2 — CID 72873863

IUPAC1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea
SMILESCCn1ncnc1C(C)NC(=O)Nc1ccc2oc(C)cc2c1
InChIInChI=1S/C16H19N5O2/c1-4-21-15(17-9-18-21)11(3)19-16(22)20-13-5-6-14-12(8-13)7-10(2)23-14/h5-9,11H,4H2,1-3H3,(H2,19,20,22)
InChIKeyQJSSKYWIBIKFFW-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.24
Rot. Bonds4

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

1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea (PubChem CID 72873863) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea.

Molecular Properties

Compound Name1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea
PubChem CID72873863
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea
SMILESCCn1ncnc1C(C)NC(=O)Nc1ccc2oc(C)cc2c1
InChIInChI=1S/C16H19N5O2/c1-4-21-15(17-9-18-21)11(3)19-16(22)20-13-5-6-14-12(8-13)7-10(2)23-14/h5-9,11H,4H2,1-3H3,(H2,19,20,22)
InChIKeyQJSSKYWIBIKFFW-UHFFFAOYSA-N
XLogP3.24
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-methoxyethyl)-2-methylindol-5-yl]urea
CID 126436507
1-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]urea
CID 97276719
N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide
CID 97453184
1-(1-ethyltriazol-4-yl)-3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97454722
1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea
CID 97434949
methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate
CID 125175288
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]-1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperidine-4-carboxamide
CID 155493965
4-[[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 125437669
methyl N-(2-methyl-1-benzofuran-5-yl)carbamate
CID 154667051
N-(2-methyl-1-benzofuran-5-yl)thiomorpholine-4-carboxamide
CID 72870610
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea?
The IUPAC name of 1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea (CID 72873863) is 1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea.
What is the SMILES notation for 1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea?
The canonical SMILES for 1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea is CCn1ncnc1C(C)NC(=O)Nc1ccc2oc(C)cc2c1.
What is the InChIKey of 1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea?
The InChIKey is QJSSKYWIBIKFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-4-21-15(17-9-18-21)11(3)19-16(22)20-13-5-6-14-12(8-13)7-10(2)23-14/h5-9,11H,4H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea?
1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea has a molecular weight of 313.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea is sourced from PubChem (CID 72873863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).