2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

C20H18N6OS — CID 66886176

IUPAC2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESc1cc2c(cc1-c1cn[nH]c1)OCCc1sc(-c3n[nH]c(CC4CC4)n3)nc1-2
InChIInChI=1S/C20H18N6OS/c1-2-11(1)7-17-23-19(26-25-17)20-24-18-14-4-3-12(13-9-21-22-10-13)8-15(14)27-6-5-16(18)28-20/h3-4,8-11H,1-2,5-7H2,(H,21,22)(H,23,25,26)
InChIKeyBFBLVVTXJORPJE-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.87
Rot. Bonds4

About 2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 66886176) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID66886176
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC Name2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESc1cc2c(cc1-c1cn[nH]c1)OCCc1sc(-c3n[nH]c(CC4CC4)n3)nc1-2
InChIInChI=1S/C20H18N6OS/c1-2-11(1)7-17-23-19(26-25-17)20-24-18-14-4-3-12(13-9-21-22-10-13)8-15(14)27-6-5-16(18)28-20/h3-4,8-11H,1-2,5-7H2,(H,21,22)(H,23,25,26)
InChIKeyBFBLVVTXJORPJE-UHFFFAOYSA-N
XLogP3.87
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 66886176) is 2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is c1cc2c(cc1-c1cn[nH]c1)OCCc1sc(-c3n[nH]c(CC4CC4)n3)nc1-2.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is BFBLVVTXJORPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-2-11(1)7-17-23-19(26-25-17)20-24-18-14-4-3-12(13-9-21-22-10-13)8-15(14)27-6-5-16(18)28-20/h3-4,8-11H,1-2,5-7H2,(H,21,22)(H,23,25,26).
What are the key properties of 2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 390.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 66886176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).