[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

C25H27N5O5S — CID 2238708

IUPAC[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(C(=O)c3cccs3)n2)cc1OC
InChIInChI=1S/C25H27N5O5S/c1-32-18-9-7-16(12-20(18)34-3)14-26-24-28-25(30(29-24)23(31)22-6-5-11-36-22)27-15-17-8-10-19(33-2)21(13-17)35-4/h5-13H,14-15H2,1-4H3,(H2,26,27,28,29)
InChIKeyBJEGNHWJTIEAQO-UHFFFAOYSA-N
MW509.59 g/mol
LogP4.29
Rot. Bonds11

About [3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2238708) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is [3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2238708
Molecular FormulaC25H27N5O5S
Molecular Weight509.59 g/mol
Exact Mass509.17
IUPAC Name[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(C(=O)c3cccs3)n2)cc1OC
InChIInChI=1S/C25H27N5O5S/c1-32-18-9-7-16(12-20(18)34-3)14-26-24-28-25(30(29-24)23(31)22-6-5-11-36-22)27-15-17-8-10-19(33-2)21(13-17)35-4/h5-13H,14-15H2,1-4H3,(H2,26,27,28,29)
InChIKeyBJEGNHWJTIEAQO-UHFFFAOYSA-N
XLogP4.29
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(4-methoxybenzyl)-3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2208087
N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
CID 3287796
N-[7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
CID 664151
N-[5-(4-methoxyphenyl)-7-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
CID 664644
N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
CID 4040104
1-(4-fluorobenzoyl)-3-(4-methoxyphenyl)-N-(2-thienylmethyl)-1H-1,2,4-triazol-5-amine
CID 2971989
[5-[(4-Fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 3924515
{3,5-bis[(3,4-dimethoxybenzyl)amino]-1H-1,2,4-triazol-1-yl}(4-fluorophenyl)methanone
CID 16468318
4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19469522
4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19469536
4-[(4-fluorophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19469547
4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19469548

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 2238708) is [3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(C(=O)c3cccs3)n2)cc1OC.
What is the InChIKey of [3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is BJEGNHWJTIEAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-32-18-9-7-16(12-20(18)34-3)14-26-24-28-25(30(29-24)23(31)22-6-5-11-36-22)27-15-17-8-10-19(33-2)21(13-17)35-4/h5-13H,14-15H2,1-4H3,(H2,26,27,28,29).
What are the key properties of [3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 509.59 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2238708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).