4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole

C15H21ClN6S — CID 77082520

IUPAC4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole
SMILESCc1nc(C2CCCN2Cc2sc(N3CCCC3)nc2Cl)n[nH]1
InChIInChI=1S/C15H21ClN6S/c1-10-17-14(20-19-10)11-5-4-8-22(11)9-12-13(16)18-15(23-12)21-6-2-3-7-21/h11H,2-9H2,1H3,(H,17,19,20)
InChIKeyAXEVBMNGAYZQJZ-UHFFFAOYSA-N
MW352.90 g/mol
LogP3.16
Rot. Bonds4

About 4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole

4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole (PubChem CID 77082520) has the molecular formula C15H21ClN6S and a molecular weight of 352.90 g/mol. Its IUPAC name is 4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole
PubChem CID77082520
Molecular FormulaC15H21ClN6S
Molecular Weight352.90 g/mol
Exact Mass352.12
IUPAC Name4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole
SMILESCc1nc(C2CCCN2Cc2sc(N3CCCC3)nc2Cl)n[nH]1
InChIInChI=1S/C15H21ClN6S/c1-10-17-14(20-19-10)11-5-4-8-22(11)9-12-13(16)18-15(23-12)21-6-2-3-7-21/h11H,2-9H2,1H3,(H,17,19,20)
InChIKeyAXEVBMNGAYZQJZ-UHFFFAOYSA-N
XLogP3.16
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.90
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole?
The IUPAC name of 4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole (CID 77082520) is 4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole.
What is the SMILES notation for 4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole?
The canonical SMILES for 4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole is Cc1nc(C2CCCN2Cc2sc(N3CCCC3)nc2Cl)n[nH]1.
What is the InChIKey of 4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole?
The InChIKey is AXEVBMNGAYZQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6S/c1-10-17-14(20-19-10)11-5-4-8-22(11)9-12-13(16)18-15(23-12)21-6-2-3-7-21/h11H,2-9H2,1H3,(H,17,19,20).
What are the key properties of 4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole?
4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole has a molecular weight of 352.90 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole is sourced from PubChem (CID 77082520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).