methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate

C13H17N5O2S — CID 63035385

IUPACmethyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
SMILESCNC(CCSc1nnnn1-c1ccccc1)C(=O)OC
InChIInChI=1S/C13H17N5O2S/c1-14-11(12(19)20-2)8-9-21-13-15-16-17-18(13)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3
InChIKeyDXSYVPCWSOFCIG-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.91
Rot. Bonds7

About methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate

methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate (PubChem CID 63035385) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
PubChem CID63035385
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Namemethyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
SMILESCNC(CCSc1nnnn1-c1ccccc1)C(=O)OC
InChIInChI=1S/C13H17N5O2S/c1-14-11(12(19)20-2)8-9-21-13-15-16-17-18(13)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3
InChIKeyDXSYVPCWSOFCIG-UHFFFAOYSA-N
XLogP0.91
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035562
2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 63098592
methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate
CID 71762755
tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
CID 115580444
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
1-phenyl-5-(2-propan-2-yloxyethylsulfanyl)tetrazole
CID 47095844
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate
CID 159006993
3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine
CID 62577666
1-(2-hydroxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 18731404

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate?
The IUPAC name of methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate (CID 63035385) is methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate?
The canonical SMILES for methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate is CNC(CCSc1nnnn1-c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate?
The InChIKey is DXSYVPCWSOFCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-14-11(12(19)20-2)8-9-21-13-15-16-17-18(13)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3.
What are the key properties of methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate?
methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate has a molecular weight of 307.38 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate is sourced from PubChem (CID 63035385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).