3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C19H17N5O2 — CID 10154712

IUPAC3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc3n[nH]nc23)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C19H17N5O2/c1-2-12(11-7-4-3-5-8-11)20-16-17(19(26)18(16)25)21-13-9-6-10-14-15(13)23-24-22-14/h3-10,12,20-21H,2H2,1H3,(H,22,23,24)/t12-/m1/s1
InChIKeyZSXDWMUODCCVRN-GFCCVEGCSA-N
MW347.38 g/mol
LogP2.86
Rot. Bonds6

About 3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 10154712) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID10154712
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc3n[nH]nc23)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C19H17N5O2/c1-2-12(11-7-4-3-5-8-11)20-16-17(19(26)18(16)25)21-13-9-6-10-14-15(13)23-24-22-14/h3-10,12,20-21H,2H2,1H3,(H,22,23,24)/t12-/m1/s1
InChIKeyZSXDWMUODCCVRN-GFCCVEGCSA-N
XLogP2.86
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione
CID 59068097
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 88545400
3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 123899939
3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 75283274
3-[(5-amino-2-methoxy-3-pyridinyl)amino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 70833564
2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde
CID 142180570
tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate
CID 58418488
methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate
CID 87563103
5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile
CID 87563906
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide
CID 58736690
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethyl-6-pyridin-2-ylbenzamide
CID 45272042

Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 10154712) is 3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2cccc3n[nH]nc23)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is ZSXDWMUODCCVRN-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-2-12(11-7-4-3-5-8-11)20-16-17(19(26)18(16)25)21-13-9-6-10-14-15(13)23-24-22-14/h3-10,12,20-21H,2H2,1H3,(H,22,23,24)/t12-/m1/s1.
What are the key properties of 3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 347.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10154712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).