4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline

C13H13N5S — CID 84759684

IUPAC4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2nnnc2Cc2cccs2)cc1
InChIInChI=1S/C13H13N5S/c14-11-5-3-10(4-6-11)9-18-13(15-16-17-18)8-12-2-1-7-19-12/h1-7H,8-9,14H2
InChIKeyNTLAXYITFPYFHE-UHFFFAOYSA-N
MW271.35 g/mol
LogP1.96
Rot. Bonds4

About 4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline

4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline (PubChem CID 84759684) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline
PubChem CID84759684
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2nnnc2Cc2cccs2)cc1
InChIInChI=1S/C13H13N5S/c14-11-5-3-10(4-6-11)9-18-13(15-16-17-18)8-12-2-1-7-19-12/h1-7H,8-9,14H2
InChIKeyNTLAXYITFPYFHE-UHFFFAOYSA-N
XLogP1.96
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-thiophen-2-ylethyl)tetrazol-5-amine
CID 79506694
[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine
CID 82203284
N-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62736140
4-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]aniline
CID 61353401
4-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]aniline
CID 61352207
3-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]propan-1-amine
CID 82228424
4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid
CID 82226211
5-[2-(4-bromopyrazol-1-yl)ethyl]-1-(thiophen-2-ylmethyl)tetrazole
CID 166399814
2-[1-[(4-butan-2-ylphenyl)methyl]tetrazol-5-yl]ethanamine
CID 112519176
4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid
CID 82226004
6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 24522408
(1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 94177727

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline?
The IUPAC name of 4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline (CID 84759684) is 4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline?
The canonical SMILES for 4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline is Nc1ccc(Cn2nnnc2Cc2cccs2)cc1.
What is the InChIKey of 4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline?
The InChIKey is NTLAXYITFPYFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c14-11-5-3-10(4-6-11)9-18-13(15-16-17-18)8-12-2-1-7-19-12/h1-7H,8-9,14H2.
What are the key properties of 4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline?
4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline has a molecular weight of 271.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline is sourced from PubChem (CID 84759684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).