(5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one

C15H18N4O3S — CID 126438447

IUPAC(5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one
SMILESCOc1ccc(-n2c(CN)nnc2SC[C@@H]2CCC(=O)O2)cc1
InChIInChI=1S/C15H18N4O3S/c1-21-11-4-2-10(3-5-11)19-13(8-16)17-18-15(19)23-9-12-6-7-14(20)22-12/h2-5,12H,6-9,16H2,1H3/t12-/m0/s1
InChIKeyGKKHUFCPJCAUII-LBPRGKRZSA-N
MW334.40 g/mol
LogP1.53
Rot. Bonds6

About (5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one

(5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one (PubChem CID 126438447) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is (5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one
PubChem CID126438447
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name(5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one
SMILESCOc1ccc(-n2c(CN)nnc2SC[C@@H]2CCC(=O)O2)cc1
InChIInChI=1S/C15H18N4O3S/c1-21-11-4-2-10(3-5-11)19-13(8-16)17-18-15(19)23-9-12-6-7-14(20)22-12/h2-5,12H,6-9,16H2,1H3/t12-/m0/s1
InChIKeyGKKHUFCPJCAUII-LBPRGKRZSA-N
XLogP1.53
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-methoxyphenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 126433625
2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 126440490
[4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 122571867
(2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
CID 154904183
3-[(4-methoxyphenoxy)methyl]-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40657497
(5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one
CID 124851666
N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42172160
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 4791135
1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 121496479
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 154906897
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one?
The IUPAC name of (5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one (CID 126438447) is (5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one is COc1ccc(-n2c(CN)nnc2SC[C@@H]2CCC(=O)O2)cc1.
What is the InChIKey of (5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one?
The InChIKey is GKKHUFCPJCAUII-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-21-11-4-2-10(3-5-11)19-13(8-16)17-18-15(19)23-9-12-6-7-14(20)22-12/h2-5,12H,6-9,16H2,1H3/t12-/m0/s1.
What are the key properties of (5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one?
(5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one has a molecular weight of 334.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one is sourced from PubChem (CID 126438447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).