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

C18H13BrN4O2S — CID 23612761

IUPAC[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(-c2ccco2)nc1NCc1cccc(Br)c1
InChIInChI=1S/C18H13BrN4O2S/c19-13-5-1-4-12(10-13)11-20-18-21-16(14-6-2-8-25-14)22-23(18)17(24)15-7-3-9-26-15/h1-10H,11H2,(H,20,21,22)
InChIKeyHLIQELPRJUJIGQ-UHFFFAOYSA-N
MW429.30 g/mol
LogP4.66
Rot. Bonds5

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

[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 23612761) has the molecular formula C18H13BrN4O2S and a molecular weight of 429.30 g/mol. Its IUPAC name is [5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID23612761
Molecular FormulaC18H13BrN4O2S
Molecular Weight429.30 g/mol
Exact Mass427.99
IUPAC Name[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(-c2ccco2)nc1NCc1cccc(Br)c1
InChIInChI=1S/C18H13BrN4O2S/c19-13-5-1-4-12(10-13)11-20-18-21-16(14-6-2-8-25-14)22-23(18)17(24)15-7-3-9-26-15/h1-10H,11H2,(H,20,21,22)
InChIKeyHLIQELPRJUJIGQ-UHFFFAOYSA-N
XLogP4.66
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone
CID 23612749
[5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
CID 23612849
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone
CID 71253318
2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine
CID 46263900
(4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 23612807
[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
CID 3441024
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
[3-(furan-2-yl)-5-(pyridin-3-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 53491871
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 71253575
[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
CID 4686445
(3-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 23612702
(2-chlorophenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 4637248

Frequently Asked Questions

What is the IUPAC name of [5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 23612761) is [5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)n1nc(-c2ccco2)nc1NCc1cccc(Br)c1.
What is the InChIKey of [5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is HLIQELPRJUJIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O2S/c19-13-5-1-4-12(10-13)11-20-18-21-16(14-6-2-8-25-14)22-23(18)17(24)15-7-3-9-26-15/h1-10H,11H2,(H,20,21,22).
What are the key properties of [5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 429.30 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 23612761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).