(E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol

C25H26N4O2 — CID 164666498

IUPAC(E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol
SMILESCOc1ccc(C2=CC=C/C2=C(\O)NC(C)(C)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C25H26N4O2/c1-25(2,23-17-29(28-27-23)16-18-8-5-4-6-9-18)26-24(30)22-11-7-10-21(22)19-12-14-20(31-3)15-13-19/h4-15,17,26,30H,16H2,1-3H3/b24-22+
InChIKeyVGZOKEINYZLKOX-ZNTNEXAZSA-N
MW414.51 g/mol
LogP4.58
Rot. Bonds7

About (E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol

(E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol (PubChem CID 164666498) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol.

Molecular Properties

Compound Name(E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol
PubChem CID164666498
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol
SMILESCOc1ccc(C2=CC=C/C2=C(\O)NC(C)(C)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C25H26N4O2/c1-25(2,23-17-29(28-27-23)16-18-8-5-4-6-9-18)26-24(30)22-11-7-10-21(22)19-12-14-20(31-3)15-13-19/h4-15,17,26,30H,16H2,1-3H3/b24-22+
InChIKeyVGZOKEINYZLKOX-ZNTNEXAZSA-N
XLogP4.58
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-benzyltriazol-4-yl)propan-2-yl]-2-(4-methoxyphenyl)-6-methylbenzamide
CID 102128116
1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-phenylethanol
CID 139220303
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide
CID 167374122
N-(2-amino-2-methylpropyl)-1-benzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 119625953
tris(1-benzyltriazol-4-yl)methoxyphosphane
CID 70803193
1-benzyl-4-(3,5-dimethoxyphenyl)triazole
CID 70640912
N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide
CID 167860304
N,1-dibenzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 27843936
1-[(4-methoxyphenyl)methyl]-N,N-diphenyltriazol-4-amine
CID 177499742
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate
CID 70803232

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol?
The IUPAC name of (E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol (CID 164666498) is (E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol.
What is the SMILES notation for (E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol?
The canonical SMILES for (E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol is COc1ccc(C2=CC=C/C2=C(\O)NC(C)(C)c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of (E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol?
The InChIKey is VGZOKEINYZLKOX-ZNTNEXAZSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-25(2,23-17-29(28-27-23)16-18-8-5-4-6-9-18)26-24(30)22-11-7-10-21(22)19-12-14-20(31-3)15-13-19/h4-15,17,26,30H,16H2,1-3H3/b24-22+.
What are the key properties of (E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol?
(E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol has a molecular weight of 414.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol is sourced from PubChem (CID 164666498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).