3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea

C16H19N5O3 — CID 125155612

IUPAC3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)N(Cc1ccco1)C(=O)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C16H19N5O3/c1-2-12(10-22)21(9-13-4-3-7-24-13)16(23)17-11-5-6-14-15(8-11)19-20-18-14/h3-8,12,22H,2,9-10H2,1H3,(H,17,23)(H,18,19,20)/t12-/m0/s1
InChIKeyJEJDXROSBVARRO-LBPRGKRZSA-N
MW329.36 g/mol
LogP2.36
Rot. Bonds6

About 3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea

3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea (PubChem CID 125155612) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea
PubChem CID125155612
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)N(Cc1ccco1)C(=O)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C16H19N5O3/c1-2-12(10-22)21(9-13-4-3-7-24-13)16(23)17-11-5-6-14-15(8-11)19-20-18-14/h3-8,12,22H,2,9-10H2,1H3,(H,17,23)(H,18,19,20)/t12-/m0/s1
InChIKeyJEJDXROSBVARRO-LBPRGKRZSA-N
XLogP2.36
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-[4-(methylamino)phenyl]benzamide
CID 118778400
N-(furan-2-ylmethyl)-N-[(2R)-1-hydroxybutan-2-yl]-3-[4-(methylamino)phenyl]benzamide
CID 125171573
N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)pyrazine-2-carboxamide
CID 45235611
3-(4-ethylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(furan-2-ylmethyl)urea
CID 4523827
1-benzhydryl-3-(4-ethylphenyl)-1-(furan-2-ylmethyl)urea
CID 42709329
N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-(2-methylphenyl)propanamide
CID 50964980
1-[1-(furan-2-yl)ethyl]-1-(furan-2-ylmethyl)-3-phenylurea
CID 3244728
N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-(1H-indol-3-yl)acetamide
CID 46994383
N-(furan-2-ylmethyl)-2-hydroxy-N-[(2S)-1-hydroxybutan-2-yl]-5-pyrrol-1-ylbenzamide
CID 95228784
N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 50962627
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-thiophen-2-ylethyl)urea
CID 5195902
3-[[ethyl(furan-2-ylmethyl)carbamoyl]amino]benzoic acid
CID 61420973

Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea?
The IUPAC name of 3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea (CID 125155612) is 3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea.
What is the SMILES notation for 3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea?
The canonical SMILES for 3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea is CC[C@@H](CO)N(Cc1ccco1)C(=O)Nc1ccc2n[nH]nc2c1.
What is the InChIKey of 3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea?
The InChIKey is JEJDXROSBVARRO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-2-12(10-22)21(9-13-4-3-7-24-13)16(23)17-11-5-6-14-15(8-11)19-20-18-14/h3-8,12,22H,2,9-10H2,1H3,(H,17,23)(H,18,19,20)/t12-/m0/s1.
What are the key properties of 3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea?
3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea has a molecular weight of 329.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-5-yl)-1-(furan-2-ylmethyl)-1-[(2S)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 125155612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).