1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole

C17H21N7O — CID 128979667

IUPAC1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ccc(-n3cncn3)c(C)c2)C1
InChIInChI=1S/C17H21N7O/c1-12-5-13(3-4-15(12)24-11-18-9-21-24)7-23-8-14(25-2)6-16(23)17-19-10-20-22-17/h3-5,9-11,14,16H,6-8H2,1-2H3,(H,19,20,22)/t14-,16+/m1/s1
InChIKeyDMAYEVWONUKYRN-ZBFHGGJFSA-N
MW339.40 g/mol
LogP1.66
Rot. Bonds5

About 1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole

1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole (PubChem CID 128979667) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole
PubChem CID128979667
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ccc(-n3cncn3)c(C)c2)C1
InChIInChI=1S/C17H21N7O/c1-12-5-13(3-4-15(12)24-11-18-9-21-24)7-23-8-14(25-2)6-16(23)17-19-10-20-22-17/h3-5,9-11,14,16H,6-8H2,1-2H3,(H,19,20,22)/t14-,16+/m1/s1
InChIKeyDMAYEVWONUKYRN-ZBFHGGJFSA-N
XLogP1.66
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole (CID 128979667) is 1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ccc(-n3cncn3)c(C)c2)C1.
What is the InChIKey of 1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole?
The InChIKey is DMAYEVWONUKYRN-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H21N7O/c1-12-5-13(3-4-15(12)24-11-18-9-21-24)7-23-8-14(25-2)6-16(23)17-19-10-20-22-17/h3-5,9-11,14,16H,6-8H2,1-2H3,(H,19,20,22)/t14-,16+/m1/s1.
What are the key properties of 1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole?
1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole has a molecular weight of 339.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole is sourced from PubChem (CID 128979667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).