4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine

C21H18ClN5OS — CID 133432876

IUPAC4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine
SMILESCc1occc1-c1nnc(Sc2cc(Cl)nc(C3CC3)n2)n1Cc1ccccc1
InChIInChI=1S/C21H18ClN5OS/c1-13-16(9-10-28-13)20-25-26-21(27(20)12-14-5-3-2-4-6-14)29-18-11-17(22)23-19(24-18)15-7-8-15/h2-6,9-11,15H,7-8,12H2,1H3
InChIKeyCQYMFLFHPFESPA-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.37
Rot. Bonds6

About 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine

4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine (PubChem CID 133432876) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine.

Molecular Properties

Compound Name4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine
PubChem CID133432876
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC Name4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine
SMILESCc1occc1-c1nnc(Sc2cc(Cl)nc(C3CC3)n2)n1Cc1ccccc1
InChIInChI=1S/C21H18ClN5OS/c1-13-16(9-10-28-13)20-25-26-21(27(20)12-14-5-3-2-4-6-14)29-18-11-17(22)23-19(24-18)15-7-8-15/h2-6,9-11,15H,7-8,12H2,1H3
InChIKeyCQYMFLFHPFESPA-UHFFFAOYSA-N
XLogP5.37
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine with MolForge

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Launch Full Analysis

Related Compounds

4-benzyl-3-(2-chloroprop-2-enylsulfanyl)-5-(2-methylfuran-3-yl)-1,2,4-triazole
CID 112785708
4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 133420956
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141128
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2652001
4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 133432670
4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole
CID 47094257
4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 133420883
5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112785659
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 51141121
3-cyclopropyl-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
CID 133427571
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 3213584
4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole
CID 55910401

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine?
The IUPAC name of 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine (CID 133432876) is 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine.
What is the SMILES notation for 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine?
The canonical SMILES for 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine is Cc1occc1-c1nnc(Sc2cc(Cl)nc(C3CC3)n2)n1Cc1ccccc1.
What is the InChIKey of 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine?
The InChIKey is CQYMFLFHPFESPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-13-16(9-10-28-13)20-25-26-21(27(20)12-14-5-3-2-4-6-14)29-18-11-17(22)23-19(24-18)15-7-8-15/h2-6,9-11,15H,7-8,12H2,1H3.
What are the key properties of 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine?
4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine has a molecular weight of 423.93 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine is sourced from PubChem (CID 133432876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).