3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

C18H25ClN4O2 — CID 77094680

IUPAC3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCOc1cc(Cl)cc(CN2CCCC2c2n[nH]c(C)n2)c1OC(C)C
InChIInChI=1S/C18H25ClN4O2/c1-11(2)25-17-13(8-14(19)9-16(17)24-4)10-23-7-5-6-15(23)18-20-12(3)21-22-18/h8-9,11,15H,5-7,10H2,1-4H3,(H,20,21,22)
InChIKeyOJBKYDMSLICPEK-UHFFFAOYSA-N
MW364.88 g/mol
LogP3.90
Rot. Bonds6

About 3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (PubChem CID 77094680) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
PubChem CID77094680
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC Name3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCOc1cc(Cl)cc(CN2CCCC2c2n[nH]c(C)n2)c1OC(C)C
InChIInChI=1S/C18H25ClN4O2/c1-11(2)25-17-13(8-14(19)9-16(17)24-4)10-23-7-5-6-15(23)18-20-12(3)21-22-18/h8-9,11,15H,5-7,10H2,1-4H3,(H,20,21,22)
InChIKeyOJBKYDMSLICPEK-UHFFFAOYSA-N
XLogP3.90
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (CID 77094680) is 3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is COc1cc(Cl)cc(CN2CCCC2c2n[nH]c(C)n2)c1OC(C)C.
What is the InChIKey of 3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is OJBKYDMSLICPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2/c1-11(2)25-17-13(8-14(19)9-16(17)24-4)10-23-7-5-6-15(23)18-20-12(3)21-22-18/h8-9,11,15H,5-7,10H2,1-4H3,(H,20,21,22).
What are the key properties of 3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 364.88 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 77094680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).