(4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate

C21H20Cl2N4O2 — CID 76583006

IUPAC(4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
SMILESCc1nnc(C2CCCN2C(=O)Oc2ccc(Cl)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N4O2/c1-14-24-25-20(27(14)13-15-4-6-16(22)7-5-15)19-3-2-12-26(19)21(28)29-18-10-8-17(23)9-11-18/h4-11,19H,2-3,12-13H2,1H3
InChIKeyGFSMIGWOABGZKY-UHFFFAOYSA-N
MW431.32 g/mol
LogP5.28
Rot. Bonds4

About (4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate

(4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 76583006) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is (4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID76583006
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name(4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
SMILESCc1nnc(C2CCCN2C(=O)Oc2ccc(Cl)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N4O2/c1-14-24-25-20(27(14)13-15-4-6-16(22)7-5-15)19-3-2-12-26(19)21(28)29-18-10-8-17(23)9-11-18/h4-11,19H,2-3,12-13H2,1H3
InChIKeyGFSMIGWOABGZKY-UHFFFAOYSA-N
XLogP5.28
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide
CID 53486842
tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole
CID 159433170
(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide
CID 53486871
N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 70894369
2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 70894428
N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline
CID 68810977
1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone
CID 92622788
4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
CID 95180464
4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole
CID 58259865
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 46746837

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate (CID 76583006) is (4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate is Cc1nnc(C2CCCN2C(=O)Oc2ccc(Cl)cc2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is GFSMIGWOABGZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2/c1-14-24-25-20(27(14)13-15-4-6-16(22)7-5-15)19-3-2-12-26(19)21(28)29-18-10-8-17(23)9-11-18/h4-11,19H,2-3,12-13H2,1H3.
What are the key properties of (4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate?
(4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 431.32 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76583006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).