2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H14N8OS — CID 55894578

IUPAC2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CNc3ccc(-n4cnnn4)c(C)c3)nc2s1
InChIInChI=1S/C15H14N8OS/c1-9-5-11(3-4-13(9)22-8-17-20-21-22)16-7-12-6-14(24)23-15(18-12)25-10(2)19-23/h3-6,8,16H,7H2,1-2H3
InChIKeyHVTZZGMCWSSUHP-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.36
Rot. Bonds4

About 2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 55894578) has the molecular formula C15H14N8OS and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID55894578
Molecular FormulaC15H14N8OS
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CNc3ccc(-n4cnnn4)c(C)c3)nc2s1
InChIInChI=1S/C15H14N8OS/c1-9-5-11(3-4-13(9)22-8-17-20-21-22)16-7-12-6-14(24)23-15(18-12)25-10(2)19-23/h3-6,8,16H,7H2,1-2H3
InChIKeyHVTZZGMCWSSUHP-UHFFFAOYSA-N
XLogP1.36
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46566858
7-methyl-2-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42884024
3-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 56795594
3-methyl-N-[(1-methyltriazol-4-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 62756138
N-ethyl-3-methyl-4-(tetrazol-1-yl)aniline
CID 43732922
3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63655002
5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile
CID 115743847
2-amino-N-[3-methyl-4-(tetrazol-1-yl)phenyl]acetamide
CID 43713144
3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-(tetrazol-1-yl)aniline
CID 104756623
3-methyl-N-(2-phenylethyl)-4-(tetrazol-1-yl)aniline
CID 43732867
3-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 62743208
2,2-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 36723262

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 55894578) is 2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CNc3ccc(-n4cnnn4)c(C)c3)nc2s1.
What is the InChIKey of 2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HVTZZGMCWSSUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8OS/c1-9-5-11(3-4-13(9)22-8-17-20-21-22)16-7-12-6-14(24)23-15(18-12)25-10(2)19-23/h3-6,8,16H,7H2,1-2H3.
What are the key properties of 2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 354.40 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 55894578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).