N-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C9H13N5S — CID 61281741

IUPACN-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(-c2ncn[nH]2)s1
InChIInChI=1S/C9H13N5S/c1-2-3-10-4-7-5-11-9(15-7)8-12-6-13-14-8/h5-6,10H,2-4H2,1H3,(H,12,13,14)
InChIKeyBJJRSJGBOJPMCX-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.43
Rot. Bonds5

About N-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 61281741) has the molecular formula C9H13N5S and a molecular weight of 223.30 g/mol. Its IUPAC name is N-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID61281741
Molecular FormulaC9H13N5S
Molecular Weight223.30 g/mol
Exact Mass223.09
IUPAC NameN-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(-c2ncn[nH]2)s1
InChIInChI=1S/C9H13N5S/c1-2-3-10-4-7-5-11-9(15-7)8-12-6-13-14-8/h5-6,10H,2-4H2,1H3,(H,12,13,14)
InChIKeyBJJRSJGBOJPMCX-UHFFFAOYSA-N
XLogP1.43
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 61282727
N-[[2-(2-bromophenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 54979700
N-[[2-(2-methylpyrimidin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 115528167
N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 61282504
N-[[2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 61281957
N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 65096062
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 61282726
N-[[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 107925530
N-[[2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82424873
N-[1-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]ethyl]propan-1-amine
CID 64544292
N-methyl-N-pentan-2-yl-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 62749940
N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82424672

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 61281741) is N-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(-c2ncn[nH]2)s1.
What is the InChIKey of N-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is BJJRSJGBOJPMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-2-3-10-4-7-5-11-9(15-7)8-12-6-13-14-8/h5-6,10H,2-4H2,1H3,(H,12,13,14).
What are the key properties of N-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 223.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 61281741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).