[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine

C12H13N7OS — CID 82221614

IUPAC[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine
SMILESCOCc1nnc(-n2nnc(CN)c2-c2ccncc2)s1
InChIInChI=1S/C12H13N7OS/c1-20-7-10-16-17-12(21-10)19-11(9(6-13)15-18-19)8-2-4-14-5-3-8/h2-5H,6-7,13H2,1H3
InChIKeyPWPYEGPTILXCKN-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.79
Rot. Bonds5

About [1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine

[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine (PubChem CID 82221614) has the molecular formula C12H13N7OS and a molecular weight of 303.35 g/mol. Its IUPAC name is [1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine
PubChem CID82221614
Molecular FormulaC12H13N7OS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine
SMILESCOCc1nnc(-n2nnc(CN)c2-c2ccncc2)s1
InChIInChI=1S/C12H13N7OS/c1-20-7-10-16-17-12(21-10)19-11(9(6-13)15-18-19)8-2-4-14-5-3-8/h2-5H,6-7,13H2,1H3
InChIKeyPWPYEGPTILXCKN-UHFFFAOYSA-N
XLogP0.79
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-thiophen-2-yltriazol-4-yl]methanol
CID 94962827
[5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 94962757
[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-(2-methylpropyl)triazol-4-yl]methanol
CID 82221572
[5-(methoxymethyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220951
[1-(2-propoxyphenyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 94939085
[5-(4-methylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82221146
[1-(5-chloro-2-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 82196353
[5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 82221388
2-[4-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]phenyl]acetic acid
CID 94935955
5-tert-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbaldehyde
CID 82221565
4-[4-(aminomethyl)-5-(4-methoxyphenyl)triazol-1-yl]phenol
CID 82194969
[1-(3-methylbutyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 82208441

Frequently Asked Questions

What is the IUPAC name of [1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine?
The IUPAC name of [1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine (CID 82221614) is [1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine.
What is the SMILES notation for [1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine?
The canonical SMILES for [1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine is COCc1nnc(-n2nnc(CN)c2-c2ccncc2)s1.
What is the InChIKey of [1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine?
The InChIKey is PWPYEGPTILXCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7OS/c1-20-7-10-16-17-12(21-10)19-11(9(6-13)15-18-19)8-2-4-14-5-3-8/h2-5H,6-7,13H2,1H3.
What are the key properties of [1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine?
[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine has a molecular weight of 303.35 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine is sourced from PubChem (CID 82221614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).