N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide

C16H20ClN5O2 — CID 124527602

IUPACN-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1ccc(Cl)cc1N1CC[C@H](NC(=O)CCn2cncn2)C1
InChIInChI=1S/C16H20ClN5O2/c1-24-15-3-2-12(17)8-14(15)21-6-4-13(9-21)20-16(23)5-7-22-11-18-10-19-22/h2-3,8,10-11,13H,4-7,9H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyCGZBFFMLHKAYBI-ZDUSSCGKSA-N
MW349.82 g/mol
LogP1.73
Rot. Bonds6

About N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide

N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 124527602) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID124527602
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC NameN-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1ccc(Cl)cc1N1CC[C@H](NC(=O)CCn2cncn2)C1
InChIInChI=1S/C16H20ClN5O2/c1-24-15-3-2-12(17)8-14(15)21-6-4-13(9-21)20-16(23)5-7-22-11-18-10-19-22/h2-3,8,10-11,13H,4-7,9H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyCGZBFFMLHKAYBI-ZDUSSCGKSA-N
XLogP1.73
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide (CID 124527602) is N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide is COc1ccc(Cl)cc1N1CC[C@H](NC(=O)CCn2cncn2)C1.
What is the InChIKey of N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is CGZBFFMLHKAYBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-24-15-3-2-12(17)8-14(15)21-6-4-13(9-21)20-16(23)5-7-22-11-18-10-19-22/h2-3,8,10-11,13H,4-7,9H2,1H3,(H,20,23)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 349.82 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 124527602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).