2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine

C15H14ClN5O2 — CID 130311761

IUPAC2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
SMILESCOc1cc(-n2cc(COc3ncc(C)cn3)nn2)ccc1Cl
InChIInChI=1S/C15H14ClN5O2/c1-10-6-17-15(18-7-10)23-9-11-8-21(20-19-11)12-3-4-13(16)14(5-12)22-2/h3-8H,9H2,1-2H3
InChIKeyBWIPJPQTFRATND-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.61
Rot. Bonds5

About 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine

2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine (PubChem CID 130311761) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
PubChem CID130311761
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
SMILESCOc1cc(-n2cc(COc3ncc(C)cn3)nn2)ccc1Cl
InChIInChI=1S/C15H14ClN5O2/c1-10-6-17-15(18-7-10)23-9-11-8-21(20-19-11)12-3-4-13(16)14(5-12)22-2/h3-8H,9H2,1-2H3
InChIKeyBWIPJPQTFRATND-UHFFFAOYSA-N
XLogP2.61
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

US10071988, Example 374
CID 130302340
US10071988, Example 167
CID 130302351
US10071988, Example 2
CID 130309368
US10071988, Example 10
CID 130309375
4-[[1-[4-Chloro-3-(difluoromethoxy)phenyl]triazol-4-
CID 130309378
US10071988, Example 22
CID 130309388
US10071988, Example 63
CID 130309420
US10071988, Example 64
CID 130309423
US10071988, Example 98
CID 130309456
US10071988, Example 165
CID 130309507
US10071988, Example 499
CID 130309770
US10071988, Example 500
CID 130309771

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine?
The IUPAC name of 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine (CID 130311761) is 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine.
What is the SMILES notation for 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine?
The canonical SMILES for 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine is COc1cc(-n2cc(COc3ncc(C)cn3)nn2)ccc1Cl.
What is the InChIKey of 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine?
The InChIKey is BWIPJPQTFRATND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-10-6-17-15(18-7-10)23-9-11-8-21(20-19-11)12-3-4-13(16)14(5-12)22-2/h3-8H,9H2,1-2H3.
What are the key properties of 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine?
2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine has a molecular weight of 331.76 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine is sourced from PubChem (CID 130311761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).