1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile

C12H16N6OS — CID 82221567

IUPAC1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile
SMILESCCC(CC)c1c(C#N)nnn1-c1nnc(COC)s1
InChIInChI=1S/C12H16N6OS/c1-4-8(5-2)11-9(6-13)14-17-18(11)12-16-15-10(20-12)7-19-3/h8H,4-5,7H2,1-3H3
InChIKeyUQWFIPHTFUMUKJ-UHFFFAOYSA-N
MW292.37 g/mol
LogP2.04
Rot. Bonds6

About 1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile

1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile (PubChem CID 82221567) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile
PubChem CID82221567
Molecular FormulaC12H16N6OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile
SMILESCCC(CC)c1c(C#N)nnn1-c1nnc(COC)s1
InChIInChI=1S/C12H16N6OS/c1-4-8(5-2)11-9(6-13)14-17-18(11)12-16-15-10(20-12)7-19-3/h8H,4-5,7H2,1-3H3
InChIKeyUQWFIPHTFUMUKJ-UHFFFAOYSA-N
XLogP2.04
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile?
The IUPAC name of 1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile (CID 82221567) is 1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile?
The canonical SMILES for 1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile is CCC(CC)c1c(C#N)nnn1-c1nnc(COC)s1.
What is the InChIKey of 1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile?
The InChIKey is UQWFIPHTFUMUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c1-4-8(5-2)11-9(6-13)14-17-18(11)12-16-15-10(20-12)7-19-3/h8H,4-5,7H2,1-3H3.
What are the key properties of 1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile?
1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile has a molecular weight of 292.37 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile is sourced from PubChem (CID 82221567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).