1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea

C12H15N5O3 — CID 125157213

IUPAC1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1COCCO1)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C12H15N5O3/c18-12(13-6-9-7-19-3-4-20-9)14-8-1-2-10-11(5-8)16-17-15-10/h1-2,5,9H,3-4,6-7H2,(H2,13,14,18)(H,15,16,17)/t9-/m0/s1
InChIKeySHMNAHIIQWABJF-VIFPVBQESA-N
MW277.28 g/mol
LogP0.49
Rot. Bonds3

About 1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea

1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea (PubChem CID 125157213) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
PubChem CID125157213
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1COCCO1)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C12H15N5O3/c18-12(13-6-9-7-19-3-4-20-9)14-8-1-2-10-11(5-8)16-17-15-10/h1-2,5,9H,3-4,6-7H2,(H2,13,14,18)(H,15,16,17)/t9-/m0/s1
InChIKeySHMNAHIIQWABJF-VIFPVBQESA-N
XLogP0.49
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 125161615
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652752
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652754
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 94652916
ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
CID 94653303
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[4-(4-methoxyphenyl)phenyl]urea
CID 125178084
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea
CID 94655499
1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(2R)-1,4-dioxan-2-yl]methyl]urea
CID 125180090
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea
CID 125163671
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[4-(2-methoxyphenoxy)phenyl]urea
CID 94652910
1-(1,4-dioxan-2-ylmethyl)-3-(2-methylquinolin-5-yl)urea
CID 118763416
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea
CID 126821455

Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea?
The IUPAC name of 1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea (CID 125157213) is 1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea.
What is the SMILES notation for 1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea?
The canonical SMILES for 1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea is O=C(NC[C@H]1COCCO1)Nc1ccc2n[nH]nc2c1.
What is the InChIKey of 1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea?
The InChIKey is SHMNAHIIQWABJF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N5O3/c18-12(13-6-9-7-19-3-4-20-9)14-8-1-2-10-11(5-8)16-17-15-10/h1-2,5,9H,3-4,6-7H2,(H2,13,14,18)(H,15,16,17)/t9-/m0/s1.
What are the key properties of 1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea?
1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea has a molecular weight of 277.28 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea is sourced from PubChem (CID 125157213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).