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

C10H13BrN4S — CID 115380238

IUPACN-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESBrc1ccsc1CNCCCc1ncn[nH]1
InChIInChI=1S/C10H13BrN4S/c11-8-3-5-16-9(8)6-12-4-1-2-10-13-7-14-15-10/h3,5,7,12H,1-2,4,6H2,(H,13,14,15)
InChIKeyPOONQGMHHYUMEP-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.35
Rot. Bonds6

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

N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 115380238) has the molecular formula C10H13BrN4S and a molecular weight of 301.21 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID115380238
Molecular FormulaC10H13BrN4S
Molecular Weight301.21 g/mol
Exact Mass300.00
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESBrc1ccsc1CNCCCc1ncn[nH]1
InChIInChI=1S/C10H13BrN4S/c11-8-3-5-16-9(8)6-12-4-1-2-10-13-7-14-15-10/h3,5,7,12H,1-2,4,6H2,(H,13,14,15)
InChIKeyPOONQGMHHYUMEP-UHFFFAOYSA-N
XLogP2.35
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 115380238) is N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is Brc1ccsc1CNCCCc1ncn[nH]1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is POONQGMHHYUMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4S/c11-8-3-5-16-9(8)6-12-4-1-2-10-13-7-14-15-10/h3,5,7,12H,1-2,4,6H2,(H,13,14,15).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 301.21 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 115380238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).