1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol

C19H19F2N5O2S — CID 167025486

IUPAC1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol
SMILESCc1nc(COCC(C)O)sc1-c1cccc(-c2cc(F)c3c(c2F)NNN3)n1
InChIInChI=1S/C19H19F2N5O2S/c1-9(27)7-28-8-15-22-10(2)19(29-15)14-5-3-4-13(23-14)11-6-12(20)17-18(16(11)21)25-26-24-17/h3-6,9,24-27H,7-8H2,1-2H3
InChIKeyNTPVBCZHQSQBOD-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.61
Rot. Bonds6

About 1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol

1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol (PubChem CID 167025486) has the molecular formula C19H19F2N5O2S and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol
PubChem CID167025486
Molecular FormulaC19H19F2N5O2S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol
SMILESCc1nc(COCC(C)O)sc1-c1cccc(-c2cc(F)c3c(c2F)NNN3)n1
InChIInChI=1S/C19H19F2N5O2S/c1-9(27)7-28-8-15-22-10(2)19(29-15)14-5-3-4-13(23-14)11-6-12(20)17-18(16(11)21)25-26-24-17/h3-6,9,24-27H,7-8H2,1-2H3
InChIKeyNTPVBCZHQSQBOD-UHFFFAOYSA-N
XLogP3.61
TPSA91.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol?
The IUPAC name of 1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol (CID 167025486) is 1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol.
What is the SMILES notation for 1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol?
The canonical SMILES for 1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol is Cc1nc(COCC(C)O)sc1-c1cccc(-c2cc(F)c3c(c2F)NNN3)n1.
What is the InChIKey of 1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol?
The InChIKey is NTPVBCZHQSQBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2S/c1-9(27)7-28-8-15-22-10(2)19(29-15)14-5-3-4-13(23-14)11-6-12(20)17-18(16(11)21)25-26-24-17/h3-6,9,24-27H,7-8H2,1-2H3.
What are the key properties of 1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol?
1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol has a molecular weight of 419.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[6-(4,7-difluoro-2,3-dihydro-1H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methoxy]propan-2-ol is sourced from PubChem (CID 167025486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).