4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

C23H32N4O2S — CID 40972049

IUPAC4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCCCCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1[C@@H](CC)N(C)C
InChIInChI=1S/C23H32N4O2S/c1-7-9-12-27-22(19(8-2)26(5)6)24-25-23(27)30-14-17-13-20(28)29-21-16(4)15(3)10-11-18(17)21/h10-11,13,19H,7-9,12,14H2,1-6H3/t19-/m1/s1
InChIKeyGXZCFMXDOSNPPE-LJQANCHMSA-N
MW428.60 g/mol
LogP5.11
Rot. Bonds9

About 4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 40972049) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID40972049
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCCCCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1[C@@H](CC)N(C)C
InChIInChI=1S/C23H32N4O2S/c1-7-9-12-27-22(19(8-2)26(5)6)24-25-23(27)30-14-17-13-20(28)29-21-16(4)15(3)10-11-18(17)21/h10-11,13,19H,7-9,12,14H2,1-6H3/t19-/m1/s1
InChIKeyGXZCFMXDOSNPPE-LJQANCHMSA-N
XLogP5.11
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one with MolForge

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Related Compounds

4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3376016
1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432599
1-[4-butyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602832
1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 47003805
1-[4-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602876
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112782028
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7989077
(1R)-1-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-butyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 25378230
(1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 95157460
1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112776603
7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 4814265
4-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4283685

Frequently Asked Questions

What is the IUPAC name of 4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 40972049) is 4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is CCCCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1[C@@H](CC)N(C)C.
What is the InChIKey of 4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is GXZCFMXDOSNPPE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-7-9-12-27-22(19(8-2)26(5)6)24-25-23(27)30-14-17-13-20(28)29-21-16(4)15(3)10-11-18(17)21/h10-11,13,19H,7-9,12,14H2,1-6H3/t19-/m1/s1.
What are the key properties of 4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 428.60 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 40972049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).