[5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone

C21H17ClN4O2S — CID 71543848

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C21H17ClN4O2S/c1-28-17-10-6-5-9-16(17)20(27)26-21(23-13-15-11-12-18(22)29-15)24-19(25-26)14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyWYPYYUPYCYVRGI-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.97
Rot. Bonds6

About [5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone

[5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 71543848) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID71543848
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C21H17ClN4O2S/c1-28-17-10-6-5-9-16(17)20(27)26-21(23-13-15-11-12-18(22)29-15)24-19(25-26)14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyWYPYYUPYCYVRGI-UHFFFAOYSA-N
XLogP4.97
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 71543848) is [5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(Cl)s1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is WYPYYUPYCYVRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-28-17-10-6-5-9-16(17)20(27)26-21(23-13-15-11-12-18(22)29-15)24-19(25-26)14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,23,24,25).
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 424.91 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 71543848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).