(3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine

C19H20ClN5 — CID 120846749

IUPAC(3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2ccc(Cl)cc2-n2cncn2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H20ClN5/c20-16-7-6-15(19(8-16)25-13-22-12-23-25)9-24-10-17(18(21)11-24)14-4-2-1-3-5-14/h1-8,12-13,17-18H,9-11,21H2/t17-,18+/m0/s1
InChIKeyVCOMDDPHECPDEL-ZWKOTPCHSA-N
MW353.86 g/mol
LogP2.85
Rot. Bonds4

About (3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120846749) has the molecular formula C19H20ClN5 and a molecular weight of 353.86 g/mol. Its IUPAC name is (3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120846749
Molecular FormulaC19H20ClN5
Molecular Weight353.86 g/mol
Exact Mass353.14
IUPAC Name(3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2ccc(Cl)cc2-n2cncn2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H20ClN5/c20-16-7-6-15(19(8-16)25-13-22-12-23-25)9-24-10-17(18(21)11-24)14-4-2-1-3-5-14/h1-8,12-13,17-18H,9-11,21H2/t17-,18+/m0/s1
InChIKeyVCOMDDPHECPDEL-ZWKOTPCHSA-N
XLogP2.85
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.86
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine (CID 120846749) is (3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine is N[C@@H]1CN(Cc2ccc(Cl)cc2-n2cncn2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is VCOMDDPHECPDEL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H20ClN5/c20-16-7-6-15(19(8-16)25-13-22-12-23-25)9-24-10-17(18(21)11-24)14-4-2-1-3-5-14/h1-8,12-13,17-18H,9-11,21H2/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 353.86 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120846749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).