2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol

C14H21N5OS — CID 103785088

IUPAC2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol
SMILESCSC(CO)C(C)NC(C)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C14H21N5OS/c1-10(16-11(2)14(8-20)21-3)12-5-4-6-13(7-12)19-9-15-17-18-19/h4-7,9-11,14,16,20H,8H2,1-3H3
InChIKeyLKXMCAGNRJQCPM-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.43
Rot. Bonds7

About 2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol

2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol (PubChem CID 103785088) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol
PubChem CID103785088
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol
SMILESCSC(CO)C(C)NC(C)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C14H21N5OS/c1-10(16-11(2)14(8-20)21-3)12-5-4-6-13(7-12)19-9-15-17-18-19/h4-7,9-11,14,16,20H,8H2,1-3H3
InChIKeyLKXMCAGNRJQCPM-UHFFFAOYSA-N
XLogP1.43
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine
CID 115725419
3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]phenol
CID 43207009
2-hydroxy-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]propanamide
CID 106171764
2,2-dimethyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 61166998
4-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butanamide
CID 60865372
N-[(1-propan-2-ylcyclopropyl)methyl]-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 103903267
3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785111
3-methoxy-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 43205101
N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 115720609
N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine
CID 116642927
N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 103902546
N-[1-(3-chlorophenyl)ethyl]-3-(tetrazol-1-yl)aniline
CID 43683959

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol (CID 103785088) is 2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol is CSC(CO)C(C)NC(C)c1cccc(-n2cnnn2)c1.
What is the InChIKey of 2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol?
The InChIKey is LKXMCAGNRJQCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-10(16-11(2)14(8-20)21-3)12-5-4-6-13(7-12)19-9-15-17-18-19/h4-7,9-11,14,16,20H,8H2,1-3H3.
What are the key properties of 2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol?
2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol has a molecular weight of 307.42 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol is sourced from PubChem (CID 103785088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).