N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine

C14H18N4S — CID 64548240

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESc1ccc2c(c1)SCCC2NCCCc1ncn[nH]1
InChIInChI=1S/C14H18N4S/c1-2-5-13-11(4-1)12(7-9-19-13)15-8-3-6-14-16-10-17-18-14/h1-2,4-5,10,12,15H,3,6-9H2,(H,16,17,18)
InChIKeyMJNNLIOAAQZTNS-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.56
Rot. Bonds5

About N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 64548240) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID64548240
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESc1ccc2c(c1)SCCC2NCCCc1ncn[nH]1
InChIInChI=1S/C14H18N4S/c1-2-5-13-11(4-1)12(7-9-19-13)15-8-3-6-14-16-10-17-18-14/h1-2,4-5,10,12,15H,3,6-9H2,(H,16,17,18)
InChIKeyMJNNLIOAAQZTNS-UHFFFAOYSA-N
XLogP2.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.56
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

1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 64531426
3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
CID 64548273
N-hex-5-ynyl-3,4-dihydro-2H-thiochromen-4-amine
CID 103903582
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 62741615
(4S)-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 97232856
N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 54884775
5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 81107458
N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 104629142
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43740247
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 71894079
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
N-[2-(cyclopropylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103782741

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 64548240) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine is c1ccc2c(c1)SCCC2NCCCc1ncn[nH]1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is MJNNLIOAAQZTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-2-5-13-11(4-1)12(7-9-19-13)15-8-3-6-14-16-10-17-18-14/h1-2,4-5,10,12,15H,3,6-9H2,(H,16,17,18).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 274.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 64548240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).