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

C18H19ClN4O3S — CID 122506888

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)n1nc(C2CCCOC2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H19ClN4O3S/c1-11-14(6-8-26-11)17(24)23-18(20-9-13-4-5-15(19)27-13)21-16(22-23)12-3-2-7-25-10-12/h4-6,8,12H,2-3,7,9-10H2,1H3,(H,20,21,22)
InChIKeyGWTJIZABZIQKFY-UHFFFAOYSA-N
MW406.90 g/mol
LogP4.09
Rot. Bonds5

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

[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 122506888) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone
PubChem CID122506888
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)n1nc(C2CCCOC2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H19ClN4O3S/c1-11-14(6-8-26-11)17(24)23-18(20-9-13-4-5-15(19)27-13)21-16(22-23)12-3-2-7-25-10-12/h4-6,8,12H,2-3,7,9-10H2,1H3,(H,20,21,22)
InChIKeyGWTJIZABZIQKFY-UHFFFAOYSA-N
XLogP4.09
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 54.09
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-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone (CID 122506888) is [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)n1nc(C2CCCOC2)nc1NCc1ccc(Cl)s1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is GWTJIZABZIQKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-11-14(6-8-26-11)17(24)23-18(20-9-13-4-5-15(19)27-13)21-16(22-23)12-3-2-7-25-10-12/h4-6,8,12H,2-3,7,9-10H2,1H3,(H,20,21,22).
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone?
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 406.90 g/mol, XLogP of 4.09, 5 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-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 122506888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).