3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile

C22H21N7S — CID 170036662

IUPAC3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile
SMILESCCCCc1cnc(C)cc1-c1sc(Nc2ncn[nH]2)nc1-c1cccc(C#N)c1
InChIInChI=1S/C22H21N7S/c1-3-4-7-17-12-24-14(2)9-18(17)20-19(16-8-5-6-15(10-16)11-23)27-22(30-20)28-21-25-13-26-29-21/h5-6,8-10,12-13H,3-4,7H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyAGUSJANXRQMPFD-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.26
Rot. Bonds7

About 3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile

3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 170036662) has the molecular formula C22H21N7S and a molecular weight of 415.53 g/mol. Its IUPAC name is 3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile
PubChem CID170036662
Molecular FormulaC22H21N7S
Molecular Weight415.53 g/mol
Exact Mass415.16
IUPAC Name3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile
SMILESCCCCc1cnc(C)cc1-c1sc(Nc2ncn[nH]2)nc1-c1cccc(C#N)c1
InChIInChI=1S/C22H21N7S/c1-3-4-7-17-12-24-14(2)9-18(17)20-19(16-8-5-6-15(10-16)11-23)27-22(30-20)28-21-25-13-26-29-21/h5-6,8-10,12-13H,3-4,7H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyAGUSJANXRQMPFD-UHFFFAOYSA-N
XLogP5.26
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(6-methylpyrimidin-4-yl)-2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]benzonitrile
CID 11291658
3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile
CID 11176584
3-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]benzonitrile
CID 162688295
3-[2-amino-5-(6-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]benzonitrile
CID 87622310
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 162688237
3-(6-methyl-1H-pyrazolo[4,3-c]pyridin-3-yl)benzonitrile
CID 123414151
(2R,6R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 169002941
(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide
CID 166959531
3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile
CID 55034485
1-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-N-(2-hydroxyethyl)piperidine-1,4-dicarboxamide
CID 162688224
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazine-4-carboxamide
CID 175453778
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2-(cyclopropylmethyl)piperazine-1-carboxamide
CID 162688279

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile (CID 170036662) is 3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile is CCCCc1cnc(C)cc1-c1sc(Nc2ncn[nH]2)nc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is AGUSJANXRQMPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7S/c1-3-4-7-17-12-24-14(2)9-18(17)20-19(16-8-5-6-15(10-16)11-23)27-22(30-20)28-21-25-13-26-29-21/h5-6,8-10,12-13H,3-4,7H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile?
3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 415.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-butyl-2-methyl-4-pyridinyl)-2-(1H-1,2,4-triazol-5-ylamino)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 170036662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).