1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea

C22H18N8O — CID 167981173

IUPAC1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea
SMILESCn1cc(-c2cccc(NC(=O)Nc3ccc(-n4nnc5ccccc54)cc3)c2)nn1
InChIInChI=1S/C22H18N8O/c1-29-14-20(26-27-29)15-5-4-6-17(13-15)24-22(31)23-16-9-11-18(12-10-16)30-21-8-3-2-7-19(21)25-28-30/h2-14H,1H3,(H2,23,24,31)
InChIKeyNCUBPXMRUYTQBD-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.86
Rot. Bonds4

About 1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea

1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea (PubChem CID 167981173) has the molecular formula C22H18N8O and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea
PubChem CID167981173
Molecular FormulaC22H18N8O
Molecular Weight410.44 g/mol
Exact Mass410.16
IUPAC Name1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea
SMILESCn1cc(-c2cccc(NC(=O)Nc3ccc(-n4nnc5ccccc54)cc3)c2)nn1
InChIInChI=1S/C22H18N8O/c1-29-14-20(26-27-29)15-5-4-6-17(13-15)24-22(31)23-16-9-11-18(12-10-16)30-21-8-3-2-7-19(21)25-28-30/h2-14H,1H3,(H2,23,24,31)
InChIKeyNCUBPXMRUYTQBD-UHFFFAOYSA-N
XLogP3.86
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide
CID 139018846
(E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide
CID 166845130
2-[1-(methylsulfanylmethyl)cyclopropyl]-N-[3-(1-methyltriazol-4-yl)phenyl]acetamide
CID 136554126
N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide
CID 166336605
1-methyl-4-phenyltriazole
CID 11309663
1-(4-methoxyphenyl)-3-(3-quinoxalin-2-ylphenyl)urea
CID 1485415
2-(dimethylamino)-N-[4-[4-[3-[1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]acetamide
CID 24963748
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
3-bromo-1-(3-chloro-2-pyridinyl)-N-[3-(1-methyltriazol-4-yl)phenyl]pyrazole-5-carboxamide
CID 154868706
N-[4-[6-(trifluoromethyl)benzotriazol-1-yl]phenyl]acetamide
CID 86252735
[3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid
CID 134543890
4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 58102924

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea?
The IUPAC name of 1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea (CID 167981173) is 1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea is Cn1cc(-c2cccc(NC(=O)Nc3ccc(-n4nnc5ccccc54)cc3)c2)nn1.
What is the InChIKey of 1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea?
The InChIKey is NCUBPXMRUYTQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O/c1-29-14-20(26-27-29)15-5-4-6-17(13-15)24-22(31)23-16-9-11-18(12-10-16)30-21-8-3-2-7-19(21)25-28-30/h2-14H,1H3,(H2,23,24,31).
What are the key properties of 1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea?
1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea has a molecular weight of 410.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea is sourced from PubChem (CID 167981173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).