5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine

C16H13N5O — CID 72838267

IUPAC5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine
SMILESCc1c(Cn2cc(-c3cncnc3)nn2)oc2ccccc12
InChIInChI=1S/C16H13N5O/c1-11-13-4-2-3-5-15(13)22-16(11)9-21-8-14(19-20-21)12-6-17-10-18-7-12/h2-8,10H,9H2,1H3
InChIKeyPTICJOPSIOLSMJ-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.84
Rot. Bonds3

About 5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine

5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine (PubChem CID 72838267) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine.

Molecular Properties

Compound Name5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine
PubChem CID72838267
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine
SMILESCc1c(Cn2cc(-c3cncnc3)nn2)oc2ccccc12
InChIInChI=1S/C16H13N5O/c1-11-13-4-2-3-5-15(13)22-16(11)9-21-8-14(19-20-21)12-6-17-10-18-7-12/h2-8,10H,9H2,1H3
InChIKeyPTICJOPSIOLSMJ-UHFFFAOYSA-N
XLogP2.84
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine?
The IUPAC name of 5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine (CID 72838267) is 5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine.
What is the SMILES notation for 5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine?
The canonical SMILES for 5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine is Cc1c(Cn2cc(-c3cncnc3)nn2)oc2ccccc12.
What is the InChIKey of 5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine?
The InChIKey is PTICJOPSIOLSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-11-13-4-2-3-5-15(13)22-16(11)9-21-8-14(19-20-21)12-6-17-10-18-7-12/h2-8,10H,9H2,1H3.
What are the key properties of 5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine?
5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine has a molecular weight of 291.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-methyl-1-benzofuran-2-yl)methyl]triazol-4-yl]pyrimidine is sourced from PubChem (CID 72838267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).