(3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine

C21H27ClN4OS — CID 26323642

IUPAC(3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine
SMILESCc1ccc([C@@H](C)CCN(C)Cc2nnc(SCc3ccccc3Cl)n2C)o1
InChIInChI=1S/C21H27ClN4OS/c1-15(19-10-9-16(2)27-19)11-12-25(3)13-20-23-24-21(26(20)4)28-14-17-7-5-6-8-18(17)22/h5-10,15H,11-14H2,1-4H3/t15-/m0/s1
InChIKeyNZDLBBVGKHFLOK-HNNXBMFYSA-N
MW418.99 g/mol
LogP5.29
Rot. Bonds9

About (3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine

(3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine (PubChem CID 26323642) has the molecular formula C21H27ClN4OS and a molecular weight of 418.99 g/mol. Its IUPAC name is (3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine.

Molecular Properties

Compound Name(3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine
PubChem CID26323642
Molecular FormulaC21H27ClN4OS
Molecular Weight418.99 g/mol
Exact Mass418.16
IUPAC Name(3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine
SMILESCc1ccc([C@@H](C)CCN(C)Cc2nnc(SCc3ccccc3Cl)n2C)o1
InChIInChI=1S/C21H27ClN4OS/c1-15(19-10-9-16(2)27-19)11-12-25(3)13-20-23-24-21(26(20)4)28-14-17-7-5-6-8-18(17)22/h5-10,15H,11-14H2,1-4H3/t15-/m0/s1
InChIKeyNZDLBBVGKHFLOK-HNNXBMFYSA-N
XLogP5.29
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.99
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine with MolForge

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Related Compounds

N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 26344310
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126350251
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
CID 3526547
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylaniline
CID 1164594
1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 2974870
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole
CID 17283990
(E)-3-(2-chlorophenyl)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6311037
3-(5-bromofuran-2-yl)-5-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19725155
3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 7672143
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 34432125
3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717350

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine?
The IUPAC name of (3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine (CID 26323642) is (3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine.
What is the SMILES notation for (3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine?
The canonical SMILES for (3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine is Cc1ccc([C@@H](C)CCN(C)Cc2nnc(SCc3ccccc3Cl)n2C)o1.
What is the InChIKey of (3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine?
The InChIKey is NZDLBBVGKHFLOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27ClN4OS/c1-15(19-10-9-16(2)27-19)11-12-25(3)13-20-23-24-21(26(20)4)28-14-17-7-5-6-8-18(17)22/h5-10,15H,11-14H2,1-4H3/t15-/m0/s1.
What are the key properties of (3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine?
(3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine has a molecular weight of 418.99 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-3-(5-methylfuran-2-yl)butan-1-amine is sourced from PubChem (CID 26323642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).