3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline

C12H12N6S — CID 63655002

IUPAC3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCc1cc(NCc2nccs2)ccc1-n1cnnn1
InChIInChI=1S/C12H12N6S/c1-9-6-10(14-7-12-13-4-5-19-12)2-3-11(9)18-8-15-16-17-18/h2-6,8,14H,7H2,1H3
InChIKeyLPIIWQGGURISPM-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.04
Rot. Bonds4

About 3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline

3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline (PubChem CID 63655002) has the molecular formula C12H12N6S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
PubChem CID63655002
Molecular FormulaC12H12N6S
Molecular Weight272.34 g/mol
Exact Mass272.08
IUPAC Name3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCc1cc(NCc2nccs2)ccc1-n1cnnn1
InChIInChI=1S/C12H12N6S/c1-9-6-10(14-7-12-13-4-5-19-12)2-3-11(9)18-8-15-16-17-18/h2-6,8,14H,7H2,1H3
InChIKeyLPIIWQGGURISPM-UHFFFAOYSA-N
XLogP2.04
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-3-methyl-4-(tetrazol-1-yl)aniline
CID 43732922
3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-(tetrazol-1-yl)aniline
CID 104756623
3-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 62743208
3-methyl-N-[(1-methyltriazol-4-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 62756138
2-methyl-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 61283842
5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile
CID 115743847
7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46566858
3-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 107235182
N-heptyl-3-methyl-4-(tetrazol-1-yl)aniline
CID 43732890
3-methyl-N-(2-phenylethyl)-4-(tetrazol-1-yl)aniline
CID 43732867
2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55894578
2-amino-N-[3-methyl-4-(tetrazol-1-yl)phenyl]acetamide
CID 43713144

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline?
The IUPAC name of 3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline (CID 63655002) is 3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline.
What is the SMILES notation for 3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline?
The canonical SMILES for 3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline is Cc1cc(NCc2nccs2)ccc1-n1cnnn1.
What is the InChIKey of 3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline?
The InChIKey is LPIIWQGGURISPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6S/c1-9-6-10(14-7-12-13-4-5-19-12)2-3-11(9)18-8-15-16-17-18/h2-6,8,14H,7H2,1H3.
What are the key properties of 3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline?
3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline has a molecular weight of 272.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline is sourced from PubChem (CID 63655002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).