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

C20H16ClN5O2S — CID 133081366

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C20H16ClN5O2S/c1-28-16-8-3-2-6-14(16)19(27)26-20(23-12-13-9-10-17(21)29-13)24-18(25-26)15-7-4-5-11-22-15/h2-11H,12H2,1H3,(H,23,24,25)
InChIKeyUVDLZNNZPDZTET-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.36
Rot. Bonds6

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

[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 133081366) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID133081366
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C20H16ClN5O2S/c1-28-16-8-3-2-6-14(16)19(27)26-20(23-12-13-9-10-17(21)29-13)24-18(25-26)15-7-4-5-11-22-15/h2-11H,12H2,1H3,(H,23,24,25)
InChIKeyUVDLZNNZPDZTET-UHFFFAOYSA-N
XLogP4.36
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 133081366) is [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(Cl)s1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is UVDLZNNZPDZTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c1-28-16-8-3-2-6-14(16)19(27)26-20(23-12-13-9-10-17(21)29-13)24-18(25-26)15-7-4-5-11-22-15/h2-11H,12H2,1H3,(H,23,24,25).
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 425.90 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 133081366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).