(2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol

C14H13N3OS — CID 66711729

IUPAC(2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol
SMILESCSc1ncc2ccc(C(O)c3ccccc3)n2n1
InChIInChI=1S/C14H13N3OS/c1-19-14-15-9-11-7-8-12(17(11)16-14)13(18)10-5-3-2-4-6-10/h2-9,13,18H,1H3
InChIKeyZNBYSZRMOGFITA-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.53
Rot. Bonds3

About (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol

(2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol (PubChem CID 66711729) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol.

Molecular Properties

Compound Name(2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol
PubChem CID66711729
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name(2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol
SMILESCSc1ncc2ccc(C(O)c3ccccc3)n2n1
InChIInChI=1S/C14H13N3OS/c1-19-14-15-9-11-7-8-12(17(11)16-14)13(18)10-5-3-2-4-6-10/h2-9,13,18H,1H3
InChIKeyZNBYSZRMOGFITA-UHFFFAOYSA-N
XLogP2.53
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol?
The IUPAC name of (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol (CID 66711729) is (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol.
What is the SMILES notation for (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol?
The canonical SMILES for (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol is CSc1ncc2ccc(C(O)c3ccccc3)n2n1.
What is the InChIKey of (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol?
The InChIKey is ZNBYSZRMOGFITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-19-14-15-9-11-7-8-12(17(11)16-14)13(18)10-5-3-2-4-6-10/h2-9,13,18H,1H3.
What are the key properties of (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol?
(2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol has a molecular weight of 271.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenylmethanol is sourced from PubChem (CID 66711729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).