2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine

C15H13ClFN5O2 — CID 130309887

IUPAC2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
SMILESCOCc1ccnc(OCc2cn(-c3ccc(F)c(Cl)c3)nn2)n1
InChIInChI=1S/C15H13ClFN5O2/c1-23-8-10-4-5-18-15(19-10)24-9-11-7-22(21-20-11)12-2-3-14(17)13(16)6-12/h2-7H,8-9H2,1H3
InChIKeyVOLGXNUYEULAFC-UHFFFAOYSA-N
MW349.75 g/mol
LogP2.58
Rot. Bonds6

About 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine

2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine (PubChem CID 130309887) has the molecular formula C15H13ClFN5O2 and a molecular weight of 349.75 g/mol. Its IUPAC name is 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
PubChem CID130309887
Molecular FormulaC15H13ClFN5O2
Molecular Weight349.75 g/mol
Exact Mass349.07
IUPAC Name2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
SMILESCOCc1ccnc(OCc2cn(-c3ccc(F)c(Cl)c3)nn2)n1
InChIInChI=1S/C15H13ClFN5O2/c1-23-8-10-4-5-18-15(19-10)24-9-11-7-22(21-20-11)12-2-3-14(17)13(16)6-12/h2-7H,8-9H2,1H3
InChIKeyVOLGXNUYEULAFC-UHFFFAOYSA-N
XLogP2.58
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine?
The IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine (CID 130309887) is 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine.
What is the SMILES notation for 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine?
The canonical SMILES for 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine is COCc1ccnc(OCc2cn(-c3ccc(F)c(Cl)c3)nn2)n1.
What is the InChIKey of 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine?
The InChIKey is VOLGXNUYEULAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O2/c1-23-8-10-4-5-18-15(19-10)24-9-11-7-22(21-20-11)12-2-3-14(17)13(16)6-12/h2-7H,8-9H2,1H3.
What are the key properties of 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine?
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine has a molecular weight of 349.75 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine is sourced from PubChem (CID 130309887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).