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

C11H16N4S — CID 64518387

IUPACN-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCc1ccsc1CNCCCc1ncn[nH]1
InChIInChI=1S/C11H16N4S/c1-9-4-6-16-10(9)7-12-5-2-3-11-13-8-14-15-11/h4,6,8,12H,2-3,5,7H2,1H3,(H,13,14,15)
InChIKeyRPAPSSZDCIPNAN-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.90
Rot. Bonds6

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

N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64518387) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64518387
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCc1ccsc1CNCCCc1ncn[nH]1
InChIInChI=1S/C11H16N4S/c1-9-4-6-16-10(9)7-12-5-2-3-11-13-8-14-15-11/h4,6,8,12H,2-3,5,7H2,1H3,(H,13,14,15)
InChIKeyRPAPSSZDCIPNAN-UHFFFAOYSA-N
XLogP1.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60977816
N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 115380238
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 104770064
3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-carboxamide
CID 64518007
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547501
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64519546
N-[(3-methylthiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744500
N-[2-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]thiophen-3-yl]acetamide
CID 66385984
N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64519754
N-[1-(1,3-thiazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64990454
4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 51888577
N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
CID 60978735

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64518387) is N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is Cc1ccsc1CNCCCc1ncn[nH]1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is RPAPSSZDCIPNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-9-4-6-16-10(9)7-12-5-2-3-11-13-8-14-15-11/h4,6,8,12H,2-3,5,7H2,1H3,(H,13,14,15).
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 236.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64518387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).